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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015348

Secondary Accession Numbers

HMDB15348

Metabolite Identification

Common Name

Anastrozole

Description

Anastrozole is a drug indicated in the treatment of breast cancer in post-menopausal women. It is used both in adjuvant therapy (i.e. following surgery) and in metastatic breast cancer. It decreases the amount of estrogens that the body makes. Anastrozole belongs in the class of drugs known as aromatase inhibitors. It inhibits the enzyme aromatase, which is responsible for converting androgens (produced by women in the adrenal glands) to estrogens.

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>
HMDB0015348

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₇H₁₉N₅

Average Molecular Weight

293.3663

Monoisotopic Molecular Weight

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

120511-73-1

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 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015348)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130.14 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.066 g/L	Not Available
LogP	2.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.317	31661259
DarkChem	[M-H]-	169.044	31661259
DeepCCS	[M+H]+	170.827	30932474
DeepCCS	[M-H]-	168.469	30932474
DeepCCS	[M-2H]-	202.383	30932474
DeepCCS	[M+Na]+	177.61	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	164.1	32859911
AllCCS	[M+NH4]+	170.7	32859911
AllCCS	[M+Na]+	171.6	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anastrozole	CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N	2786.9	Standard polar	33892256
Anastrozole	CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N	2194.3	Standard non polar	33892256
Anastrozole	CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N	2328.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anastrozole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3290000000-ff4ef0855ebb4330d2d2	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anastrozole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole LC-ESI-qTof , Positive-QTOF	splash10-004l-1390000000-8636c0aef7d79b805328	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole , positive-QTOF	splash10-004l-1390000000-8636c0aef7d79b805328	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole , positive-QTOF	splash10-004l-0190000000-739ac0c546bb150b1c60	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole LC-ESI-QFT , positive-QTOF	splash10-004i-0090000000-8ccdc5fa9f18334eae92	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 20V, Positive-QTOF	splash10-03k9-0970000000-631de023e85e74dc9b97	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 35V, Positive-QTOF	splash10-004i-0090000000-da446dd012935939477a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 60V, Positive-QTOF	splash10-004i-0290000000-68b444c53777d3d51749	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 90V, Positive-QTOF	splash10-00kf-0910000000-40a907f3bc5fa1999ffd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 30V, Positive-QTOF	splash10-00e9-0900000000-55004c246dccb53413bb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 10V, Positive-QTOF	splash10-03k9-0980000000-71cd7bb463fca110eeab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 35V, Positive-QTOF	splash10-004i-0290000000-2b885de3e2d4dc88aa81	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 40V, Positive-QTOF	splash10-00e9-0900000000-5113a05488a50bd3517c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anastrozole 50V, Positive-QTOF	splash10-01b9-0900000000-908023356faf6f180af3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 10V, Positive-QTOF	splash10-0006-0090000000-84795d1e4c8cdc8517aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 20V, Positive-QTOF	splash10-0006-0090000000-6a08f214a3b45616d2f4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 40V, Positive-QTOF	splash10-006x-2390000000-cad4b3339fe0a358312e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 10V, Positive-QTOF	splash10-0006-0090000000-84795d1e4c8cdc8517aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 20V, Positive-QTOF	splash10-0006-0090000000-6a08f214a3b45616d2f4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 40V, Positive-QTOF	splash10-006x-2390000000-cad4b3339fe0a358312e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 10V, Positive-QTOF	splash10-0006-0090000000-84795d1e4c8cdc8517aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 20V, Positive-QTOF	splash10-0006-0090000000-6a08f214a3b45616d2f4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 40V, Positive-QTOF	splash10-006x-2390000000-cad4b3339fe0a358312e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 10V, Negative-QTOF	splash10-0006-0090000000-cca188a9698d9ce00e77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 20V, Negative-QTOF	splash10-0006-0090000000-7e154d941cb439c9f5a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anastrozole 40V, Negative-QTOF	splash10-014r-5290000000-bd403a6901863274c5b7	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01217	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01217	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
Nabholtz JM: Role of anastrozole across the breast cancer continuum: from advanced to early disease and prevention. Oncology. 2006;70(1):1-12. Epub 2006 Jan 26. [PubMed:16439860 ]
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. [PubMed:19794821 ]
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. Epub 2009 May 4. [PubMed:19753124 ]
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 ]
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. [PubMed:15639680 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
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 ]
Nabholtz JM: Role of anastrozole across the breast cancer continuum: from advanced to early disease and prevention. Oncology. 2006;70(1):1-12. Epub 2006 Jan 26. [PubMed:16439860 ]
Jakesz R, Greil R, Gnant M, Schmid M, Kwasny W, Kubista E, Mlineritsch B, Tausch C, Stierer M, Hofbauer F, Renner K, Dadak C, Rucklinger E, Samonigg H: Extended adjuvant therapy with anastrozole among postmenopausal breast cancer patients: results from the randomized Austrian Breast and Colorectal Cancer Study Group Trial 6a. J Natl Cancer Inst. 2007 Dec 19;99(24):1845-53. Epub 2007 Dec 11. [PubMed:18073378 ]
Cuzick J: Anastrozole. Drugs Today (Barc). 2005 Apr;41(4):227-39. [PubMed:16034487 ]
Rugo HS: The breast cancer continuum in hormone-receptor-positive breast cancer in postmenopausal women: evolving management options focusing on aromatase inhibitors. Ann Oncol. 2008 Jan;19(1):16-27. Epub 2007 Aug 9. [PubMed:17693420 ]
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. [PubMed:19794821 ]
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. Epub 2009 May 4. [PubMed:19753124 ]
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 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Anastrozole (HMDB0015348)

MOL for HMDB0015348 (Anastrozole)

3D MOL for HMDB0015348 (Anastrozole)

3D SDF for HMDB0015348 (Anastrozole)

3D-SDF for HMDB0015348 (Anastrozole)

PDB for HMDB0015348 (Anastrozole)

3D PDB for HMDB0015348 (Anastrozole)

SMILES for HMDB0015348 (Anastrozole)

INCHI for HMDB0015348 (Anastrozole)

Structure for HMDB0015348 (Anastrozole)

3D Structure for HMDB0015348 (Anastrozole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References