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

General Information of Drug (ID: DR3241)
Drug Name
TOK-001
Synonyms
Galeterone; 851983-85-2; Galaterone; VN/124-1; UNII-WA33E149SW; TOK 001; VN/124; WA33E149SW; (3beta)-17-(1h-benzimidazol-1-yl)androsta-5,16-dien-3-ol; (3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol; Galeterone [USAN:INN]; Galeterone (USAN); TOK-001(Galeterone); SCHEMBL939234; GTPL8638; 17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3beta-ol; CHEMBL2105738; Galeterone, &gt
Indication Prostate cancer [ICD11: 2C82] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 388.5 Topological Polar Surface Area 38
Heavy Atom Count 29 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
11188409
CAS Number
851983-85-2
TTD Drug ID
D0U0BU
Formula
C26H32N2O
Canonical SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC6=CC=CC=C65)C)O
InChI
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
InChIKey
PAFKTGFSEFKSQG-PAASFTFBSA-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
D4G DM016633
135474223
Unclear - Unclear 1 [2]
3-keto-5alpha-Gal DM016145
52938839
Unclear - Unclear 2 [2]
3-keto-5beta-Gal DM016144
52938838
Unclear - Unclear 2 [2]
3alpha-OH-5beta-Gal DM019272 N. A. Unclear - Unclear 3 [2]
3beta-OH-5alpha-Gal DM016281
68347917
Unclear - Unclear 3 [2]
3beta-OH-5beta-Gal DM016143
52938715
Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011789 TOK-001 D4G Unclear - Unclear HSDB [2]
MR011790 D4G 3-keto-5beta-Gal Unclear - Unclear RT5B [2]
MR011791 D4G 3-keto-5alpha-Gal Unclear - Unclear RT5A [2]
MR011794 3-keto-5alpha-Gal 3beta-OH-5alpha-Gal Unclear - Unclear HSDB [2]
MR011792 3-keto-5beta-Gal 3beta-OH-5beta-Gal Unclear - Unclear HSDB [2]
MR011793 3-keto-5beta-Gal 3alpha-OH-5beta-Gal Unclear - Unclear HSD3A [2]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
3-hydroxysteriod dehydrogenase (3HSD) DMEN311 Homo sapiens Not Available Not Available [2]
3-hydroxysteriod dehydrogenase (3HSD) DMEN290 Homo sapiens Not Available Not Available [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: 8638).
2 Steroidogenic Metabolism of Galeterone Reveals a Diversity of Biochemical Activities

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