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

General Information of Drug (ID: DR1614)
Drug Name
AV-650
Synonyms
AV 650; Midocalm; Muscalm; Tolperisone (hydrochloride); Tolperisone HCl; Tolperisone hydrochloride; 1-Piperidino-2-methyl-3-(p-tolyl)-3-propanone hydrochloride; 1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride; 2,4'-Dimethyl-3-piperidinopropiophenone hydrochloride; 2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride; 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-Propanone hydrochloride; 3644-61-9; DSSTox_CID_25868; DSSTox_RID_81187; EINECS 222-876-5; MFCD00058211; N-553; NCGC00094929-01
Indication Cerebral vasospasm [ICD11: BA85] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 281.82 Topological Polar Surface Area 20.3
Heavy Atom Count 19 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
92965
ChEBI ID
CHEBI:32244
CAS Number
728-88-1
TTD Drug ID
D0X0WU
Formula
C16H24ClNO
Canonical SMILES
CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
InChI
1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H
InChIKey
ZBUVYROEHQQAKL-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
AV-650 M1 DM006739 N. A. Unclear 1 [2]
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007277 AV-650 AV-650 M1 Unclear CYP2D6 ... [2]
MR007278 AV-650 Unclear Unclear CYP2B6 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT03802565) Tolperisone in Acute Muscle Spasm of the Back.
2 Identification of metabolic pathways involved in the biotransformation of tolperisone by human microsomal enzymes. Drug Metab Dispos. 2003 May;31(5):631-6.

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