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

General Information of Drug (ID: DR0348)
Drug Name
WY-1485
Synonyms
Chlorethiazol; Chlorethiazole; Chlormethiazol; Chlormethiazole; Chloro-S.C.T.Z.; Clomethiazol; Clomethiazole; Clomethiazole [INN]; Clomethiazolum; Clomethiazolum [INN-Latin]; Clometiazol [INN-Spanish]; Clometiazole; Clometiazolo [DCIT]; Distraneurin; Emineurina; SCTZ [as edisylate]; Somnevrin; WY 1485; 0C5DBZ19HV; 4-Methyl-5-(beta-chloroethyl)thiazole; 5-(2-CHLOROETHYL)-4-METHYLTHIAZOLE; 5-(2-Chloroethyl)-4-methyl-1,3-thiazole; 533-45-9; BRN 0114244; C6H8ClNS; EINECS 208-565-7; Thiazole, 5-(2-chloroethyl)-4-methyl-; UNII-0C5DBZ19HV
Indication Haemorrhagic stroke [ICD11: 8B20] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 161.65 Topological Polar Surface Area 41.1
Heavy Atom Count 9 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
10783
PubChem SID
4619295 ; 7978970 ; 8157813 ; 10525682 ; 11113756 ; 15147015 ; 26751938 ; 29229242 ; 47362786 ; 47513076 ; 48415802 ; 50051831 ; 50612685 ; 51091667 ; 53788240 ; 57326461 ; 57393846 ; 58106916 ; 85788326 ; 90341262 ; 92717222 ; 93305289 ; 99233257 ; 99246227 ; 99437078 ; 103293356 ; 104324248 ; 117472036 ; 117673459 ; 118317990 ; 124757151 ; 124886951 ; 125163955 ; 125352389 ; 126654022 ; 126689028 ; 127339752 ; 127339753 ; 127339754 ; 127339755 ; 128896018 ; 131383406 ; 134339873 ; 134977038 ; 135692098 ; 136974770 ; 137005027 ; 142483186 ; 144204482 ; 147484835
ChEBI ID
CHEBI:92875
CAS Number
533-45-9
TTD Drug ID
D0G3LM
Formula
C6H8ClNS
Canonical SMILES
CC1=C(SC=N1)CCCl
InChI
1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
InChIKey
PCLITLDOTJTVDJ-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
NLA-715 DM006031
434123482
Oxidation - Hydrolyzationn 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006493 WY-1485 NLA-715 Oxidation - Hydrolyzationn CYP3A4 ... [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT02374567) Pharmacovigilance in Gerontopsychiatric Patients.
2 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
3 BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

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