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

General Information of Drug (ID: DR1836)
Drug Name
HE-3235
Synonyms Apoptone; HE 3235; HE3235; SCHEMBL3402872; ZINC5921098; 183387-50-0; 891O182ZP5; DTXSID70171418; Pregn-20-yne-3,17-diol, (3alpha,5alpha,17alpha)-; UNII-891O182ZP5
Indication Breast cancer [ICD11: 2C60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 316.5 Topological Polar Surface Area 40.5
Heavy Atom Count 23 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
42611099
CAS Number
183387-50-0
TTD Drug ID
D0N3IA
Formula
C21H32O2
Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4(C#C)O)C)O
InChI
1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
CKAXZOYFIHQCBN-JRRMKBMNSA-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
HE3562 DM005454 N. A. Oxidation - Oxidationn 1 [1]
HE3759 DM005460 N. A. Oxidation - Hydrolyzationn 1 [1]
HE3539 DM005455 N. A. Oxidation - Hydrolyzationn 2 [1]
HE3598 DM005456 N. A. Oxidation - Hydrolyzationn 3 [1]
HE3601 DM005459 N. A. Oxidation - Hydrolyzationn 3 [1]
HE3660 DM005458 N. A. Oxidation - Hydrolyzationn 3 [1]
HE3758 DM005457 N. A. Oxidation - Hydrolyzationn 4 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005805 HE-3235 HE3562 Oxidation - Oxidationn Unclear [1]
MR005811 HE-3235 HE3759 Oxidation - Hydrolyzationn Unclear [1]
MR005806 HE3562 HE3539 Oxidation - Hydrolyzationn Unclear [1]
MR005807 HE3539 HE3598 Oxidation - Hydrolyzationn Unclear [1]
MR005809 HE3539 HE3660 Oxidation - Hydrolyzationn Unclear [1]
MR005810 HE3539 HE3601 Oxidation - Hydrolyzationn Unclear [1]
MR005808 HE3598 HE3758 Oxidation - Hydrolyzationn Unclear [1]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[1]
References
1 17alpha-alkynyl 3alpha, 17beta-androstanediol non-clinical and clinical pharmacology, pharmacokinetics and metabolism. Invest New Drugs. 2012 Feb;30(1):59-78.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.