Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5289)
Drug Name
ABIRATERONE
Synonyms Abiraterone (AR inhibitor)
Indication Prostate cancer [ICD11: 2C82] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 349.5 Topological Polar Surface Area 33.1
Heavy Atom Count 26 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
132971
ChEBI ID
CHEBI:68642
CAS Number
154229-19-3
TTD Drug ID
D02STN
Formula
C24H31NO
Canonical SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
D4A DM000588
196941
Unclear - Unclear 1 [2]
3-keto-5alpha-Abiraterone DM016097
44461241
Unclear - Unclear 2 [2]
3-keto-5beta-Abiraterone DM016559
122535730
Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010805 ABIRATERONE 3-keto-Delta4-Abiraterone(D4A) Unclear - Unclear HSD3B [2]
MR010806 3-keto-Delta4-Abiraterone(D4A) 3-keto-5alpha-Abiraterone Unclear - Unclear Unclear [2]
MR010807 3-keto-Delta4-Abiraterone(D4A) 3-keto-5beta-Abiraterone Unclear - Unclear Unclear [2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6745).
2 The interactions of a number of steroid-metabolizing cytochromes P450 with abiraterone D4A metabolite: spectral analysis and molecular docking

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