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

General Information of Drug (ID: DR1831)
Drug Name
BAY-1002670
Synonyms
Vilaprisan; Vilaprisan (JAN/USAN/INN); IN59K53GI9; SCHEMBL2121854; Vilaprisan [INN]; Vilaprisan [USAN:INN]; 1262108-14-4; 19-Norpregna-4,9-dien-3-one, 20,20,21,21,21-pentafluoro-17-hydroxy-11-(4-(methylsulfonyl)phenyl)-, (11beta,17alpha)-; 20,20,21,21,21-Pentafluoro-17-hydroxy-11beta-(4-(methanesulfonyl)phenyl)-19-nor-17alpha-pregna-4,9-dien-3-one; BAY 1002670; BAY1002670; BCP24069; CHEMBL3989936; DB11971; UNII-IN59K53GI9
Indication Uterine leiomyoma [ICD11: 2E86] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 544.6 Topological Polar Surface Area 79.8
Heavy Atom Count 37 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
50915138
PubChem SID
113031405 ; 172650836 ; 198985445 ; 228259220
CAS Number
1262108-14-4
TTD Drug ID
D07YGK
Formula
C27H29F5O4S
Canonical SMILES
CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)S(=O)(=O)C
InChI
1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1
InChIKey
JUFWQQVHQFDUOD-ANRPBIDPSA-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
BAY-1002670 M1 DM006751 N. A. Conjugation - Glucuronidation 1 [2]
BAY-1002670 M12 DM006749 N. A. Multi-steps Reaction - Reduction; oxidation 1 [2]
BAY-1002670 M19 DM006750 N. A. Oxidation - Oxidationn 1 [2]
BAY-1002670 M20 DM006752 N. A. Unclear 1 [2]
BAY-1002670 M4 DM006746 N. A. Reduction - Reduction 1 [2]
BAY-1002670 M7 DM006748 N. A. Multi-steps Reaction - Reduction; oxidation 1 [2]
BAY-1002670 M7 DM006748 N. A. Oxidation - Oxidationn 2 [2]
Vilaprisan DM006747
50915138
Oxidation - Oxidationn 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007286 BAY-1002670 BAY-1002670 M4 Reduction - Reduction AKR7A2 [2]
MR007289 BAY-1002670 BAY-1002670 M7 Multi-steps Reaction - Reduction; oxidation AKR7A2 ... [2]
MR007290 BAY-1002670 BAY-1002670 M12 Multi-steps Reaction - Reduction; oxidation AKR7A2 ... [2]
MR007291 BAY-1002670 BAY-1002670 M19 Oxidation - Oxidationn AKR7A2 ... [2]
MR007292 BAY-1002670 BAY-1002670 M1 Conjugation - Glucuronidation CYP3A4 [2]
MR007293 BAY-1002670 BAY-1002670 M20 Unclear Unclear [2]
MR007287 BAY-1002670 M4 Vilaprisan Oxidation - Oxidationn CYP3A4 [2]
MR007288 BAY-1002670 M4 BAY-1002670 M7 Oxidation - Oxidationn CYP3A4 [2]
⏷ Show the Full List of 8 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
[2]
Succinic semialdehyde reductase (AKR7A2) DME0234 Homo sapiens
ARK72_HUMAN
1.1.1.B47
[2]
References
1 ClinicalTrials.gov (NCT02465814) Assess Safety and Efficacy of Vilaprisan in Patients With Uterine Fibroids.
2 Characterization of the pharmacokinetics of vilaprisan: bioavailability, excretion, biotransformation, and drug-drug interaction potential. Clin Pharmacokinet. 2018 Aug;57(8):1001-1015.

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