exemestane   Click here for help

GtoPdb Ligand ID: 7073

Synonyms: Aromasin® | FCE-24304
Approved drug PDB Ligand
exemestane is an approved drug (FDA (1999))
Comment: Exemestane is a steroidal aromatase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 34.14
Molecular weight 296.18
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C=CC2(C(=C1)C(=C)CC1C2CCC2(C1CCC2=O)C)C
Isomeric SMILES O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
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
InChI Key BFYIZQONLCFLEV-DAELLWKTSA-N
Classification Click here for help
Compound class Metabolite or derivative
Approved drug? Yes (FDA (1999))
IUPAC Name Click here for help
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
International Nonproprietary Names Click here for help
INN number INN
6770 exemestane
Synonyms Click here for help
Aromasin® | FCE-24304
Database Links Click here for help
CAS Registry No. 107868-30-4 (source: Scifinder)
ChEBI CHEBI:4953
ChEMBL Ligand CHEMBL1200374
DrugBank Ligand DB00990
DrugCentral Ligand 1122
GtoPdb PubChem SID 178103652
PubChem CID 60198
RCSB PDB Ligand EXM
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SynPHARM 79391 (in complex with CYP19A1)
Wikipedia Exemestane

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Tocris
Exemestane
Cat. No. 3759