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CHEBI:4953 - exemestane

ChEBI IDCHEBI:4953
ChEBI Nameexemestane
Stars
DefinitionA 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer.
Last Modified22 February 2017
DownloadsMolfile
FormulaC20H24O2
Net Charge0
Average Mass296.410
Monoisotopic Mass296.17763
SMILES[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
InChIInChI=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
InChIKeyBFYIZQONLCFLEV-DAELLWKTSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
EC 1.14.14.14 (aromatase) inhibitor  An EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor which interferes with the action of aromatase (EC 1.14.14.14) and so reduces production of estrogenic steroid hormones.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
exemestane (CHEBI:4953) has parent hydride androstane (CHEBI:35509)
exemestane (CHEBI:4953) has role antineoplastic agent (CHEBI:35610)
exemestane (CHEBI:4953) has role EC 1.14.14.14 (aromatase) inhibitor (CHEBI:50790)
exemestane (CHEBI:4953) has role environmental contaminant (CHEBI:78298)
exemestane (CHEBI:4953) has role xenobiotic (CHEBI:35703)
exemestane (CHEBI:4953) is a 17-oxo steroid (CHEBI:19168)
exemestane (CHEBI:4953) is a 3-oxo-Δ1,Δ4-steroid (CHEBI:77166)
IUPAC Name 
6-methylideneandrosta-1,4-diene-3,17-dione
INNs  Source
exemestaneChemIDplus
exemestanoChemIDplus
exemestanumChemIDplus
Synonyms  Source
6-methyleneandrosta-1,4-diene-3,17-dioneChemIDplus
ExemestaneKEGG COMPOUND
Manual XrefsDatabases
1122DrugCentral
C08162KEGG COMPOUND
D00963KEGG DRUG
DB00990DrugBank
ExemestaneWikipedia
Registry NumbersSources
Reaxys:6609645Reaxys
CAS:107868-30-4KEGG COMPOUND
CAS:107868-30-4ChemIDplus
Citations