ANASTROZOLE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L02BG03
UNII 2Z07MYW1AZ
EPA CompTox DTXSID9022607

Structure

InChI Key YBBLVLTVTVSKRW-UHFFFAOYSA-N
Smiles CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5
Molecular Weight 293.37
AlogP 2.93
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 78.29
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Metabolites Network

visNetwork

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 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 1.5-600 - 0.13 -
Enzyme Oxidoreductase
- - - - 0.3-6.5
Enzyme Transferase
- - - - 65-90
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5-600 - 0.13 0.3-90

Target Conservation

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

Cross References

Resources Reference
ChEBI 2704
ChEMBL CHEMBL1399
DrugBank DB01217
DrugCentral 210
FDA SRS 2Z07MYW1AZ
Human Metabolome Database HMDB0015348
Guide to Pharmacology 5137
KEGG C08159
PharmGKB PA448432
PubChem 2187
SureChEMBL SCHEMBL9726
ZINC ZINC000000000941
CONTENTS