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

General Information of Drug (ID: DR3263)
Drug Name
ABT-126
Synonyms .
Indication Alzheimer disease [ICD11: 8A20] Phase 2 [1]
Schizophrenia [ICD11: ICD11: 6A20] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 313.4 Topological Polar Surface Area 66.5
Heavy Atom Count 22 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
24987875
CAS Number
1026687-03-5
TTD Drug ID
D08XOY
Formula
C17H19N3OS
Canonical SMILES
C1C2CC3CN(C2)CC1C3OC4=NN=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2
InChIKey
QZDCYUCETTWCMO-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
ABT-126 metabolite M1 DM017233 N. A. Oxidation - Oxidation 1 [3]
ABT-126 metabolite M10 DM017240 N. A. Multi-steps Reaction - Oxidation; cysteine conjugation 1 [3]
ABT-126 metabolite M11 DM017238 N. A. Conjugation - Glucuronidation 1 [3]
ABT-126 metabolite M12 DM017237 N. A. Conjugation - Glucose conjugation 1 [3]
ABT-126 metabolite M7 DM017239 N. A. Multi-steps Reaction - Di-oxidation; sulfation 1 [3]
ABT-126 metabolite M8 DM017236 N. A. Multi-steps Reaction - Oxidation; glucuronidation 1 [3]
ABT-126 metabolite M16 DM017234 N. A. Conjugation - Glucuronidation 2 [3]
ABT-126 metabolite M3 DM017235 N. A. Oxidation - Oxidation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008312 ABT-126 ABT-126 metabolite M1 Oxidation - Oxidation FMO3 ... [3]
MR008315 ABT-126 ABT-126 metabolite M8 Multi-steps Reaction - Oxidation; glucuronidation Unclear [3]
MR008316 ABT-126 ABT-126 metabolite M12 Conjugation - Glucose conjugation Unclear [3]
MR008317 ABT-126 ABT-126 metabolite M11 Conjugation - Glucuronidation UGT1A4 ... [3]
MR008318 ABT-126 ABT-126 metabolite M7 Multi-steps Reaction - Di-oxidation; sulfation Unclear [3]
MR008319 ABT-126 ABT-126 metabolite M10 Multi-steps Reaction - Oxidation; cysteine conjugation Unclear [3]
MR008313 ABT-126 metabolite M1 ABT-126 metabolite M16 Conjugation - Glucuronidation Unclear [3]
MR008314 ABT-126 metabolite M1 ABT-126 metabolite M3 Oxidation - Oxidation Unclear [3]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Dimethylaniline oxidase 1 (FMO1) DME0059 Homo sapiens
FMO1_HUMAN
1.14.13.8
[3]
Dimethylaniline oxidase 3 (FMO3) DME0039 Homo sapiens
FMO3_HUMAN
1.14.13.8
[3]
UDP-glucuronosyltransferase 1A4 (UGT1A4) DME0048 Homo sapiens
UD14_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B10 (UGT2B10) DME0205 Homo sapiens
UDB10_HUMAN
2.4.1.17
[3]
References
1 ClinicalTrials.gov (NCT01655680) A Study to Evaluate ABT-126 for the Treatment of Cognitive Deficits in Schizophrenia. U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT01655680) A Study to Evaluate ABT-126 for the Treatment of Cognitive Deficits in Schizophrenia. U.S. National Institutes of Health.
3 Metabolism and Disposition of a Novel Selective 7 Neuronal Acetylcholine Receptor Agonist ABT-126 in Humans: Characterization of the Major Roles for Flavin-Containing Monooxygenases and UDP-Glucuronosyl Transferase 1A4 and 2B10 in Catalysis

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