IUPAC name
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILES
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
Compound class
Antineoplastic Agents, Hormonal; Aromatase Inhibitors; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors;
Therapeutic area
For adjuvant treatment of hormone receptor positive breast cancer , as well as hormonal treatment of advanced breast cancer in post-menopausal women. Has also been used to treat pubertal gynecomastia and McCune-Albright syndrome; however, manufacturer states that efficacy for these indications have not been established.
Common name
Anastrozole
IUPAC name
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILES
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
INCHI
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
FORMULA
C17H19N5
Common name
Anastrozole
IUPAC name
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Molecular weight
293.366
clogP
2.847
clogS
-4.013
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
78.29
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00261 | 1-methyl-1,2,4-triazole |
|
n1(ncnc1)C | 0.0038 |
| FDBF00270 | 1H-1,2,4-triazole |
|
[nH]1ncnc1 | 0.0045 |
| FDBF02761 | 2-methyl-2-phenyl-propanenitrile |
|
C(C)(C)(C#N)c1ccccc1 | 0.0010 |
| FDBF02762 | 1-benzyl-1,2,4-triazole |
|
n1(ncnc1)Cc2ccccc2 | 0.0003 |
| FDBF02763 | 2-methyl-2-(m-tolyl)propanenitrile |
|
C(C)(C)(C#N)c1cccc(c1)C | 0.0003 |
| FDBF02764 | 2-methylpropanenitrile |
|
C(C)(C)C#N | 0.0027 |
