letrozole   Click here for help

GtoPdb Ligand ID: 5209

Synonyms: Femara®
Approved drug
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.
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2D Structure
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Physico-chemical Properties
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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
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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
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP19A1 Primary target of this compound Hs Inhibitor Inhibition 10.7 pKi - 2
pKi 10.7 (Ki 2x10-11 M) [2]
CYP19A1 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 [1]