LETROZOLE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L02BG04
UNII 7LKK855W8I
EPA CompTox DTXSID4023202

Structure

InChI Key HPJKCIUCZWXJDR-UHFFFAOYSA-N
Smiles N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11N5
Molecular Weight 285.31
AlogP 2.66
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 78.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 19A1 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 11 Cytochrome P450 family 11B Cytochrome P450 11B1
- - - - 16.4
Enzyme Cytochrome P450 Cytochrome P450 family 11 Cytochrome P450 family 11B Cytochrome P450 11B2
- - - - 25.6
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- - - - 6.8-7
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 0.89-52.48 - 0.02-2.2 58-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.004 0.89-52.48 - 0.02-2.2 6.8-100
Rattus norvegicus
- - - - 0-100

Target Conservation

Protein: Cytochrome P450 19A1
Description: Aromatase
Organism : Homo sapiens
P11511 ENSG00000137869

Cross References

Resources Reference
ChEBI 6413
ChEMBL CHEMBL1444
DrugBank DB01006
DrugCentral 1556
FDA SRS 7LKK855W8I
Human Metabolome Database HMDB0015141
Guide to Pharmacology 5209
KEGG C08163
PharmGKB PA450196
PubChem 3902
SureChEMBL SCHEMBL4331
ZINC ZINC000003778874
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