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

General Information of Drug (ID: DR1842)
Drug Name
BIIB-014
Synonyms
BIIB 014; BIIB-014; BIIB014; CEB-4520; LDR3USH1NJ; V-2006; VER-11135; VER-A00-11; VER-A00049; VER-ADO-49; Vipadenant; Vipadenant [USAN:INN]; 3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine; 3-(4-amino-3-methylbenzyl)-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine; 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine; 442908-10-3; CHEMBL447664; UNII-LDR3USH1NJ; V2006
Indication Parkinsonism [ICD11: 8A00] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 321.34 Topological Polar Surface Area 122
Heavy Atom Count 24 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
21874557
PubChem SID
37349068 ; 50088720 ; 80958624 ; 99431570 ; 103606732 ; 104106404 ; 134339223 ; 135263751 ; 135626712 ; 139412216 ; 175267210 ; 178102246 ; 223871157 ; 228921134 ; 243923101
CAS Number
442908-10-3
TTD Drug ID
D0Z3PO
Formula
C16H15N7O
Canonical SMILES
CC1=C(C=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N)N
InChI
1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
InChIKey
HQSBCDPYXDGTCL-UHFFFAOYSA-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
BIIB-014 M1 DM006758 N. A. Unclear 1 [3]
BIIB-014 M2 DM006757
9834242
Unclear 1 [3]
BIIB-014 M8 DM006759 N. A. Unclear 1 [3]
Unclear DM009999 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007300 BIIB-014 BIIB-014 M2 Unclear Unclear [3]
MR007301 BIIB-014 BIIB-014 M1 Unclear Unclear [3]
MR007302 BIIB-014 BIIB-014 M8 Unclear Unclear [3]
MR007303 BIIB-014 Unclear Unclear Unclear [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 Novel pharmacological targets for the treatment of Parkinson's disease. Nat Rev Drug Discov. 2006 Oct;5(10):845-54.
2 Frontiers in CNS Drug Discovery. Edited by Atta-ur Rahman, M. Iqbal Choudhary. Page: 318.
3 Analysis of Vipadenant and Its In Vitro and In Vivo Metabolites via Liquid Chromatography-Quadrupole-Time-of-Flight Mass Spectrometry

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