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

General Information of Drug (ID: DR1906)
Drug Name
LAS-X-113
Synonyms
Carebastina; Carebastina [Spanish]; Carebastine; Carebastine [INN]; Carebastinum; Carebastinum [Latin]; 2-(4-(4-(4-(Benzhydryloxy)piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoic acid; 2-(4-(4-(4-Benzhydryloxypiperidino)butyryl)phenyl)-2-methylpropionsaeure; 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid; 75DLN707DO; 90729-42-3; C32H37NO4; UNII-75DLN707DO; p-(4-(4-(Diphenylmethoxy)piperidino)butyryl)-alpha-methylhydratropic acid
Indication Allergy [ICD11: 4A80] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 499.6 Topological Polar Surface Area 66.8
Heavy Atom Count 37 Rotatable Bond Count 11
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
65820
PubChem SID
8189959 ; 14933281 ; 43122562 ; 50065373 ; 57315754 ; 76260521 ; 96021045 ; 96099827 ; 99004171 ; 103266610 ; 104179142 ; 104334739 ; 129684714 ; 134339231 ; 135025191 ; 142347591 ; 162257944 ; 163133382 ; 163414205 ; 163849080 ; 164837836 ; 172871484 ; 179151417 ; 184819506 ; 198947536 ; 223558138 ; 224702662 ; 226408527 ; 252347033 ; 252487442
CAS Number
90729-42-3
TTD Drug ID
D0LK4X
Formula
C32H37NO4
Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
InChI
1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKey
XGHOVGYJHWQGCC-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
Desalkylebastine DM003268
3017584
Oxidation - N-Dealkylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003703 LAS-X-113 Desalkylebastine Oxidation - N-Dealkylation CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Emerging drugs for ocular allergy. Expert Opin Emerg Drugs. 2005 Aug;10(3):505-20.
2 Characterization of ebastine, hydroxyebastine, and carebastine metabolism by human liver microsomes and expressed cytochrome P450 enzymes: major roles for CYP2J2 and CYP3A. Drug Metab Dispos. 2006 Nov;34(11):1793-7.

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