CHEBI:68642 - abiraterone

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ChEBI Name abiraterone
ChEBI ID CHEBI:68642
Definition A 3β-sterol that is androsta-5,16-dien-3β-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C24H31NO
Net Charge 0
Average Mass 349.50900
Monoisotopic Mass 349.241
InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey GZOSMCIZMLWJML-VJLLXTKPSA-N
SMILES [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1
Roles Classification
Biological Role(s): EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor
An EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of cytochrome P450 17-alpha-hydroxylase/C17,20-lyase (EC 1.14.99.9).
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing abiraterone (CHEBI:68642) has parent hydride androstane (CHEBI:35509)
abiraterone (CHEBI:68642) has role antineoplastic agent (CHEBI:35610)
abiraterone (CHEBI:68642) has role EC 1.14.99.9 (steroid 17α-monooxygenase) inhibitor (CHEBI:68640)
abiraterone (CHEBI:68642) is a 3β-sterol (CHEBI:35348)
abiraterone (CHEBI:68642) is a pyridines (CHEBI:26421)
Incoming abiraterone acetate (CHEBI:68639) has functional parent abiraterone (CHEBI:68642)
IUPAC Name
17-(pyridin-3-yl)androsta-5,16-dien-3β-ol
INN Source
abiraterone ChemIDplus
Synonyms Sources
(3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol IUPAC
17-(3-Pyridyl)androsta-5,16-dien-3beta-ol ChemIDplus
Database Links Databases
Abiraterone Wikipedia
AER PDBeChem
EP1336602 Patent
US2011034428 Patent
US5604213 Patent
WO2012083112 Patent
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Registry Numbers Types Sources
154229-19-3 CAS Registry Number ChemIDplus
7309269 Reaxys Registry Number Reaxys
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Last Modified
08 October 2012