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

General Information of Drug (ID: DR1820)
Drug Name
ZK-299
Synonyms
Onapristona; Onapristona [Spanish]; Onapristone; Onapristone (INN); Onapristone [INN]; Onapristonum; Onapristonum [Latin]; ZK 299; ZK 98299; ZK-299; ZK-98299; (8S,11R,13R,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one; 96346-61-1; C29H39NO3; CCRIS 6530; Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxypropyl)-, (11-beta,13-alpha,17-alpha)-; H6H7G23O3N; UNII-H6H7G23O3N
Indication Contraception [ICD11: JA65] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 449.6 Topological Polar Surface Area 60.8
Heavy Atom Count 33 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5311505
PubChem SID
7980914 ; 11056548 ; 12013541 ; 14857593 ; 14881951 ; 39341170 ; 49965771 ; 53787493 ; 76459509 ; 114156235 ; 124490311 ; 135016552 ; 135650760 ; 136946112 ; 140852942 ; 160845660 ; 162179251 ; 164786732 ; 179151473 ; 198987362 ; 226399859 ; 241167836 ; 244262591 ; 252355542 ; 252818373
CAS Number
96346-61-1
TTD Drug ID
D07MON
Formula
C29H39NO3
Canonical SMILES
CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O)C5=CC=C(C=C5)N(C)C
InChI
1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
InChIKey
IEXUMDBQLIVNHZ-YOUGDJEHSA-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
Unclear DM009999 N. A. Oxidation - Oxidationn 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006153 ZK-299 Unclear Oxidation - Oxidationn CYP3A4 [3]
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
[2]
References
1 ClinicalTrials.gov (NCT02049190) Phase 1-2 Study of Onapristone in Patients With Advanced Castration-resistant Prostate Cancer.
2 Drug-metabolizing enzymes and transporters: expression in the human prostate and roles in prostate drug disposition. J Androl. 2006 Mar-Apr;27(2):138-50.
3 Antiprogestin pharmacodynamics, pharmacokinetics, and metabolism: implications for their long-term use. J Pharmacokinet Biopharm. 1997 Dec;25(6):647-72.

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