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

General Information of Drug (ID: DR0470)
Drug Name
CR-2017
Synonyms
Dexloxiglumida; Dexloxiglumida [INN-Spanish]; Dexloxiglumide; Dexloxiglumide [INN]; Dexloxiglumidum; Dexloxiglumidum [INN-Latin]; PB12713; PubChem16049; Q-4119; SCHEMBL366142; ZINC3801027; (R)-4-(3,4-Dichlorobenzamido)-5-((3-methoxypropyl)(pentyl)amino)-5-oxopentanoic acid; 119817-90-2; 69DY40RH9B; A11769; AC1L24A8; AC1Q3MXI; AJ-45649; AK129760; AKOS000279054; AS-35102; AX8123879; CC-26372; CHEBI:135747; CHEMBL550781; CR-2017; CS-0054881; DB04856; DTXSID50152604; FT-0603098; GTPL889; HY-128878; KS-000007QQ; MFCD00866773; UNII-69DY40RH9B
Indication Irritable bowel syndrome [ICD11: DD91] Phase 3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 461.4 Topological Polar Surface Area 95.9
Heavy Atom Count 30 Rotatable Bond Count 14
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
65937
ChEBI ID
CHEBI:135747
CAS Number
25126-32-3
TTD Drug ID
D0TL7L
Formula
C21H30Cl2N2O5
Canonical SMILES
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)
InChIKey
QNQZBKQEIFTHFZ-GOSISDBHSA-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
Dexloxiglumide carboxylic acid DM019979 N. A. Unclear 1 [2]
O-demethyl dexloxiglumide DM019978 N. A. Unclear 1 [2]
Dexloxiglumide carboxylic acid DM019979 N. A. Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003080 CR-2017 O-demethyl dexloxiglumide Unclear CYP3A4 ... [2]
MR003082 CR-2017 Dexloxiglumide carboxylic acid Unclear Unclear [2]
MR003081 O-demethyl dexloxiglumide Dexloxiglumide carboxylic acid Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
References
1 ClinicalTrials.gov (NCT00220090) DARWIN Study: A Randomization/Withdrawal Efficacy Study of Dexloxiglumide in Constipation-Predominant Irritable Bowel Syndrome (C-IBS).
2 Effect of azole antifungals ketoconazole and fluconazole on the pharmacokinetics of dexloxiglumide. Br J Clin Pharmacol. 2005 Nov;60(5):498-507.
3 Pharmacokinetic profile of dexloxiglumide. Clin Pharmacokinet. 2006;45(12):1177-88.

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