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

General Information of Drug (ID: DR3285)
Drug Name
Dextofisopam
Synonyms R-Tofisopam; Dextofisopam (USAN/INN); (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
Indication Irritable bowel syndrome [ICD11: DD91] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 382.5 Topological Polar Surface Area 61.6
Heavy Atom Count 28 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
204105
CAS Number
82059-50-5
TTD Drug ID
D07TXJ
Formula
C22H26N2O4
Canonical SMILES
CC[C@H]1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1
InChIKey
RUJBDQSFYCKFAA-HNNXBMFYSA-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
Dextofisopam Metabolite M1 DM016638
135512011
Unclear - Unclear 1 [2]
Dextofisopam Metabolite M3 DM016640
135524639
Unclear - Unclear 1 [2]
Dextofisopam Metabolite M5 DM016625
135433970
Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012618 Dextofisopam Dextofisopam Metabolite M1 Unclear - Unclear CYP3A [2]
MR012620 Dextofisopam Dextofisopam Metabolite M3 Unclear - Unclear CYP2C9 ... [2]
MR012619 Dextofisopam Metabolite M1 Dextofisopam Metabolite M5 Unclear - Unclear CYP2C9 ... [2]
MR012621 Dextofisopam Metabolite M3 Dextofisopam Metabolite M5 Unclear - Unclear CYP3A [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
2 In vitro prediction and in vivo verification of enantioselective human tofisopam metabolite profiles

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