MiMeDB: Showing metabocard for 2-Rert-butyl-p-cresol (MMDBc0047647)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:48 UTC

Update Date

2024-04-30 20:28:25 UTC

Metabolite ID

MMDBc0047647

Metabolite Identification

Common Name

2-Rert-butyl-p-cresol

Description

Anastrozole, also known as arimidex or ici D1033, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Anastrozole is a moderately basic compound (based on its pKa). Anastrozole is a potentially toxic compound.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015348
     RDKit          3D
Anastrozole
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.1175    2.4471    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    2.5196    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.5307    2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    3.7745    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    4.7505   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.4142    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.6335    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.6293   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    0.9940   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.0559   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.9447   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -1.8142   -1.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -1.4316    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.3704    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.6423   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.9157   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -2.2660   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -2.2884   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -3.3165   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -2.6372    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -2.9355    2.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    0.1179    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.4327    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    3.0877    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    2.9022   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.0658    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    1.9957    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.5804    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.6665    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8962   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.4074   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.0083   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989   -1.8991    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -1.4429   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.2998   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -3.0821   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.5650   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6100   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -4.2482   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -2.9571   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1152    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  3  0
 16 22  2  0
 22  6  1  0
 14 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END

1217
  Mrv0541 02231215202D          

 22 23  0  0  0  0            999 V2000
    5.9370   -1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -2.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 19  3  0  0  0  0
  4 20  3  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047647

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

> <INCHI_KEY>
YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <FORMULA>
C17H19N5

> <MOLECULAR_WEIGHT>
293.3663

> <EXACT_MASS>
293.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96544035444727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0284548219999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2471925510820268

> <JCHEM_POLAR_SURFACE_AREA>
78.29

> <JCHEM_REFRACTIVITY>
97.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anastrozole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015348
     RDKit          3D
Anastrozole
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.1175    2.4471    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    2.5196    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.5307    2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    3.7745    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    4.7505   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.4142    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.6335    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.6293   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    0.9940   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.0559   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.9447   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -1.8142   -1.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -1.4316    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.3704    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.6423   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.9157   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -2.2660   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -2.2884   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -3.3165   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -2.6372    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -2.9355    2.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    0.1179    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.4327    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    3.0877    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    2.9022   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.0658    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    1.9957    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.5804    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.6665    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8962   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.4074   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.0083   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989   -1.8991    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -1.4429   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.2998   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -3.0821   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.5650   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6100   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -4.2482   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -2.9571   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1152    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  3  0
 16 22  2  0
 22  6  1  0
 14 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1217                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      11.082  -3.435   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       9.836  -4.340   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       3.080  -3.435   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       8.415   5.805   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      11.852  -5.805   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.748  -1.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415   2.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   1.185   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   0.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748  -1.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -1.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748   0.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.082  -1.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.518  -3.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.977  -0.561   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.875   2.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.955   2.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -2.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   4.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.328  -4.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.312  -5.805   0.000  0.00  0.00           C+0
CONECT    1    2   14   21                                                  
CONECT    2    1   22                                                       
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21   22                                                       
CONECT    6    8   15   16   19                                             
CONECT    7    9   17   18   20                                             
CONECT    8    6   10   12                                                  
CONECT    9    7   10   13                                                  
CONECT   10    8    9                                                       
CONECT   11   12   13   14                                                  
CONECT   12    8   11                                                       
CONECT   13    9   11                                                       
CONECT   14    1   11                                                       
CONECT   15    6                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    3    6                                                       
CONECT   20    4    7                                                       
CONECT   21    1    5                                                       
CONECT   22    2    5                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0015348
HETATM    1  C1  UNL     1      -3.117   2.447   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.740   2.520   0.880  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.763   2.531   2.390  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.128   3.775   0.387  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.652   4.750  -0.016  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.870   1.414   0.430  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.445   1.633   0.011  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.261   0.629  -0.443  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.655   0.994  -0.852  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.598  -0.056  -0.721  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.895  -0.945  -1.691  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.836  -1.814  -1.236  1.00  0.00           N  
HETATM   13  C10 UNL     1       5.102  -1.432   0.034  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.335  -0.370   0.301  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.788  -0.642  -0.493  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.511  -0.916  -0.087  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.091  -2.266  -0.106  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.386  -2.288  -0.924  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.192  -3.316  -0.713  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.413  -2.637   1.292  1.00  0.00           C  
HETATM   21  N5  UNL     1      -1.664  -2.935   2.398  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.325   0.118   0.371  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.544   1.433   0.241  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.789   3.088   0.857  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.055   2.902  -0.738  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.672   2.066   2.774  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.882   1.996   2.811  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.628   3.580   2.779  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.761   2.666   0.079  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.919   1.896  -0.233  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.577   1.407  -1.887  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.493  -1.008  -2.701  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.799  -1.899   0.721  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.424  -1.443  -0.860  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.891  -1.300  -0.878  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.052  -3.082  -0.549  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.126  -2.565  -1.961  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.611  -3.610  -0.040  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.816  -4.248  -0.874  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.157  -2.957  -1.697  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.350  -0.115   0.688  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    6
CONECT    3   26   27   28
CONECT    4    5    5    5
CONECT    6    7    7   22
CONECT    7    8   29
CONECT    8    9   15   15
CONECT    9   10   30   31
CONECT   10   11   14
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14   14   33
CONECT   15   16   34
CONECT   16   17   22   22
CONECT   17   18   19   20
CONECT   18   35   36   37
CONECT   19   38   39   40
CONECT   20   21   21   21
CONECT   22   41
END

HMDB0015348
     RDKit          3D
Anastrozole
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.1175    2.4471    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    2.5196    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.5307    2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    3.7745    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    4.7505   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.4142    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.6335    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.6293   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    0.9940   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.0559   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.9447   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -1.8142   -1.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -1.4316    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.3704    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.6423   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.9157   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -2.2660   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -2.2884   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -3.3165   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -2.6372    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -2.9355    2.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    0.1179    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.4327    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    3.0877    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    2.9022   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.0658    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    1.9957    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.5804    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.6665    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8962   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.4074   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.0083   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989   -1.8991    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -1.4429   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.2998   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -3.0821   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.5650   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6100   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -4.2482   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -2.9571   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1152    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  3  0
 16 22  2  0
 22  6  1  0
 14 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END

Synonyms

Value	Source
Arimidex	Kegg
alpha,alpha,Alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	HMDB
Anastrozol	HMDB
a,a,Alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	HMDB
Α,α,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	HMDB
AstraZeneca brand OF anastrozole	HMDB
ICI D1033	HMDB
Zeneca brand OF anastrozole	HMDB
Zeneca ZD 1033	HMDB
2,2'-(5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropionitrile)	HMDB
Astra brand OF anastrozole	HMDB
Anastrazole	HMDB

Molecular Formula

C₁₇H₁₉N₅

Average Mass

293.3663

Monoisotopic Mass

293.164045633

IUPAC Name

2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

Traditional Name

anastrozole

CAS Registry Number

Not Available

SMILES

CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

InChI Identifier

InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

InChI Key

YBBLVLTVTVSKRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Heteroaromatic compound
1,2,4-triazole
Azole
Azacycle
Organoheterocyclic compound
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nitrile (CHEBI:2704 )
triazoles (CHEBI:2704 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	2.31	ALOGPS
logP	3.03	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.47 m³·mol⁻¹	ChemAxon
Polarizability	31.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3290000000-ff4ef0855ebb4330d2d2	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004l-1390000000-8636c0aef7d79b805328	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004l-1390000000-8636c0aef7d79b805328	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004l-0190000000-739ac0c546bb150b1c60	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0090000000-8ccdc5fa9f18334eae92	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0970000000-631de023e85e74dc9b97	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0090000000-da446dd012935939477a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004i-0290000000-68b444c53777d3d51749	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00kf-0910000000-40a907f3bc5fa1999ffd	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00e9-0900000000-55004c246dccb53413bb	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-0980000000-71cd7bb463fca110eeab	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0290000000-2b885de3e2d4dc88aa81	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-0900000000-5113a05488a50bd3517c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-01b9-0900000000-908023356faf6f180af3	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-84795d1e4c8cdc8517aa	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-6a08f214a3b45616d2f4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-2390000000-cad4b3339fe0a358312e	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-84795d1e4c8cdc8517aa	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-6a08f214a3b45616d2f4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-2390000000-cad4b3339fe0a358312e	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-84795d1e4c8cdc8517aa	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-6a08f214a3b45616d2f4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-2390000000-cad4b3339fe0a358312e	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-cca188a9698d9ce00e77	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-7e154d941cb439c9f5a9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5290000000-bd403a6901863274c5b7	2016-08-03	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0192647	Cytochrome P450 2C9	Unknown	P11712	Homo sapiens
MMDBp0193115	Cytochrome P450 1A2	Unknown	P05177	Homo sapiens
MMDBp0193116	Cytochrome P450 19A1	Unknown	P11511	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0015348

DrugBank ID

DB01217

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2102

KEGG Compound ID

C08159

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anastrozole

METLIN ID

Not Available

PubChem Compound

2187

PDB ID

Not Available

ChEBI ID

2704

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Howell A, Cuzick J, Baum M, Buzdar A, Dowsett M, Forbes JF, Hoctin-Boes G, Houghton J, Locker GY, Tobias JS: Results of the ATAC (Arimidex, Tamoxifen, Alone or in Combination) trial after completion of 5 years' adjuvant treatment for breast cancer. Lancet. 2005 Jan 1-7;365(9453):60-2. doi: 10.1016/S0140-6736(04)17666-6. [PubMed:15639680 ]
Nabholtz JM: Role of anastrozole across the breast cancer continuum: from advanced to early disease and prevention. Oncology. 2006;70(1):1-12. doi: 10.1159/000091180. Epub 2006 Jan 26. [PubMed:16439860 ]
Santen RJ, Brodie H, Simpson ER, Siiteri PK, Brodie A: History of aromatase: saga of an important biological mediator and therapeutic target. Endocr Rev. 2009 Jun;30(4):343-75. doi: 10.1210/er.2008-0016. Epub 2009 Apr 23. [PubMed:19389994 ]
Mauras N, Bishop K, Merinbaum D, Emeribe U, Agbo F, Lowe E: Pharmacokinetics and pharmacodynamics of anastrozole in pubertal boys with recent-onset gynecomastia. J Clin Endocrinol Metab. 2009 Aug;94(8):2975-8. doi: 10.1210/jc.2008-2527. Epub 2009 May 26. [PubMed:19470631 ]
Gangadhara S, Bertelli G: Long-term efficacy and safety of anastrozole for adjuvant treatment of early breast cancer in postmenopausal women. Ther Clin Risk Manag. 2009 Aug;5(4):291-300. doi: 10.2147/tcrm.s3856. Epub 2009 May 4. [PubMed:19753124 ]
Milani M, Jha G, Potter DA: Anastrozole Use in Early Stage Breast Cancer of Post-Menopausal Women. Clin Med Ther. 2009 Mar 31;1:141-156. doi: 10.4137/cmt.s9. [PubMed:19794821 ]

Showing metabocard for 2-Rert-butyl-p-cresol (MMDBc0047647)

MOL for #<Metabolite:0x00007feca70f5e88>

3D MOL for #<Metabolite:0x00007feca70f5e88>

3D SDF for #<Metabolite:0x00007feca70f5e88>

3D-SDF for #<Metabolite:0x00007feca70f5e88>

PDB for #<Metabolite:0x00007feca70f5e88>

3D PDB for #<Metabolite:0x00007feca70f5e88>

SMILES for #<Metabolite:0x00007feca70f5e88>

INCHI for #<Metabolite:0x00007feca70f5e88>

Structure for #<Metabolite:0x00007feca70f5e88>

3D Structure for #<Metabolite:0x00007feca70f5e88>