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

General Information of Drug (ID: DR3016)
Drug Name
ABT-418
Synonyms
Abt-418; Abt 418; 147402-53-7; 3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole; CHEMBL274525; (S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole; (S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole; C9H14N2O; Isoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)-; Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, (S)-; Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]-; 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole; AC1L3OPH; SCHEMBL194161; DTXSID10163711; ILLGYRJAYAAAEW-QMMMGPOBSA-N; ZINC3786099; BDBM50035398
Indication Alzheimer disease [ICD11: 8A20] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 166.22 Topological Polar Surface Area 29.3
Heavy Atom Count 12 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
119380
CAS Number
147402-53-7
TTD Drug ID
D09ADT
Formula
C9H14N2O
Canonical SMILES
CC1=NOC(=C1)[C@@H]2CCCN2C
InChI
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKey
ILLGYRJAYAAAEW-QMMMGPOBSA-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
ABT-418 Metabolite M1 DM018138 N. A. Oxidation - N'-oxidation 1 [3] , [2]
ABT-418 Metabolite M2 DM018139 N. A. Unclear - Unclear 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010062 ABT-418 ABT-418 Metabolite M1 Oxidation - N'-oxidation xdhAC ... [3], [2]
MR010063 ABT-418 ABT-418 Metabolite M2 Unclear - Unclear FMO [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 (CYP) DMEN060 . Not Available Not Available [2]
Cytochrome P450 (CYP) DMEN060 . Not Available Not Available [3]
Flavin-containing monooxygenase (FMO) DMEN075 . Not Available Not Available [2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004036)
2 In vitro hepatic metabolism of ABT-418 in chimpanzee (Pan troglodytes). A unique pattern of microsomal flavin-containing monooxygenase-dependent stereoselective N'-oxidation
3 The in vitro hepatic metabolism of ABT-418, a cholinergic channel activator, in rats, dogs, cynomolgus monkeys, and humans

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