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

General Information of Drug (ID: DR1209)
Drug Name
Otilonium
Synonyms
LS-187100; OTILONIUM; ZINC8214636; 105360-89-2; 6330179ARU; AB01566869_01; AC1L2HEM; AC1Q65RN; CHEBI:135780; CHEMBL1433361; CTK8G5037; DTXSID0048391; Diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium; Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-; N,N-Diethyl-N-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium; NCGC00163507-01; NCGC00163507-02; SCHEMBL20352274; UNII-6330179ARU
Indication Irritable bowel syndrome [ICD11: DD91] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 483.7 Topological Polar Surface Area 64.599
Heavy Atom Count 35 Rotatable Bond Count 17
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
72093
ChEBI ID
CHEBI:135780
CAS Number
105360-89-2
Formula
C29H43N2O4+
Canonical SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChI
1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1
InChIKey
NQHNLNLJPDMBFN-UHFFFAOYSA-O
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
Otilonium bromide (OB) DM002729
72092
Unclear 1 [3]
DP-1 DM002730
53416087
Hydrolysis - Hydrolysis 2 [4]
DP-2 DM002731 N. A. Hydrolysis - Hydrolysis 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003392 Otilonium Otilonium bromide (OB) Unclear Unclear [3]
MR003390 Otilonium bromide (OB) DP-1 Hydrolysis - Hydrolysis PE [4]
MR003391 Otilonium bromide (OB) DP-2 Hydrolysis - Hydrolysis PE [4]
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 ClinicalTrials.gov (NCT02576340) Spasmolytic in Upper Gastrointestinal Endoscopy.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
3 U. S. FDA Label -Otilonium
4 Determination of the unstable drug otilonium bromide in human plasma by LC-ESI-MS and its application to a pharmacokinetic study J Chromatogr B Analyt Technol Biomed Life Sci. 2010 Oct 15;878(28):2896-900. doi: 10.1016/j.jchromb.2010.08.003.

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