letrozole   

GtoPdb Ligand ID: 5209

Synonyms: Femara®
letrozole is an approved drug (FDA (1997))
Compound class: Synthetic organic
Comment: Letrozole is an oral non-steroidal aromatase (CYP19A1) inhibitor, with anti-estrogen action.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 78.29
Molecular weight 285.1
XLogP 2.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
Isomeric SMILES N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChI Key HPJKCIUCZWXJDR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1997))
IUPAC Name
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
International Nonproprietary Names
INN number INN
7118 letrozole
Synonyms
Femara®
Comments
Letrozole is an oral non-steroidal aromatase (CYP19A1) inhibitor, with anti-estrogen action.
Database Links
CAS Registry No. 112809-51-5
ChEBI CHEBI:6413
ChEMBL Ligand CHEMBL1444
DrugBank Ligand DB01006
DrugCentral Ligand 1556
GtoPdb PubChem SID 178101895
PubChem CID 3902
Search Google for chemical match using the InChIKey HPJKCIUCZWXJDR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HPJKCIUCZWXJDR
Search PubMed clinical trials letrozole
Search PubMed titles letrozole
Search PubMed titles/abstracts letrozole
Search UniChem for chemical match using the InChIKey HPJKCIUCZWXJDR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HPJKCIUCZWXJDR
Wikipedia Letrozole

Product suppliers

View disclaimer

Tocris
Letrozole
Cat. No. 4382