EXEMESTANE

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Synonyms
Status
Molecule Category Free-form
ATC L02BG06
UNII NY22HMQ4BX
EPA CompTox DTXSID5023037

Structure

InChI Key BFYIZQONLCFLEV-DAELLWKTSA-N
Smiles C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChI
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O2
Molecular Weight 296.41
AlogP 4.03
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Molecular species NEUTRAL
Aromatic Rings 0.0
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 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 23-900 - 10.2-26 95.01-99.62
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 45-95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
5.6 23-900 - 10.2-26 45-99.62

Target Conservation

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

Cross References

Resources Reference
ChEBI 4953
ChEMBL CHEMBL1200374
DrugBank DB00990
DrugCentral 1122
FDA SRS NY22HMQ4BX
Human Metabolome Database HMDB0015125
Guide to Pharmacology 7073
PDB EXM
PharmGKB PA449563
SureChEMBL SCHEMBL6215
ZINC ZINC000003973334
CONTENTS