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

General Information of Drug (ID: DR3250)
Drug Name
TD-8954
Synonyms
TD-8954; UNII-35F0Y2W16Q; CHEMBL2402904; 35F0Y2W16Q; 916075-84-8; compound 18 [PMID 23756062]; SCHEMBL390795; GTPL8426; BDBM50436989; SB17471; DB12725; 1-Piperidinecarboxylic acid, 4-((4-((((2-(1-methylethyl)-1H-benzimidazol-7-yl)carbonyl)amino)methyl)-1-piperidinyl)methyl)-, methyl ester; methyl 4-[[4-[[(2-propan-2-yl1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
Indication Gastrointestinal disease [ICD11: DE2Z] Phase 2 [1]
Alzheimer disease [ICD11: ICD11: 8A20] Phase 1/2 [2]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 455.6 Topological Polar Surface Area 90.6
Heavy Atom Count 33 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
11961293
CAS Number
916075-84-8
TTD Drug ID
D01HVZ
Formula
C25H37N5O3
Canonical SMILES
CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC
InChI
InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)
InChIKey
MZOITCJKGUIQEI-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
TD-8954 Metabolite M1 DM016243
66810992
Unclear - Unclear 1 [4]
TD-8954 Metabolite M10 DM016242
66810895
Unclear - Unclear 1 [4]
TD-8954 Metabolite M11 DM019084 N. A. Unclear - Unclear 1 [4]
TD-8954 Metabolite M4/17 DM019081 N. A. Unclear - Unclear 1 [4]
TD-8954 Metabolite M5 DM016241
66810625
Unclear - Unclear 1 [4]
TD-8954 Metabolite M7 DM019083 N. A. Unclear - Unclear 1 [4]
TD-8954 Metabolite M9 DM019085 N. A. Unclear - Unclear 1 [4]
TD-8954 Metabolite M16 DM019082 N. A. Unclear - Unclear 2 [4]
TD-8954 Metabolite M3 DM016208
58932988
Unclear - Unclear 2 [4]
TD-8954 Metabolite M14 DM016207
58932987
Unclear - Unclear 3 [4]
TD-8954 Metabolite M15 DM019080 N. A. Unclear - Unclear 3 [4]
⏷ Show the Full List of 11  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011518 TD-8954 TD-8954 Metabolite M1 Unclear - Unclear Unclear [4]
MR011522 TD-8954 TD-8954 Metabolite M4/17 Unclear - Unclear Unclear [4]
MR011524 TD-8954 TD-8954 Metabolite M5 Unclear - Unclear Unclear [4]
MR011525 TD-8954 TD-8954 Metabolite M7 Unclear - Unclear Unclear [4]
MR011526 TD-8954 TD-8954 Metabolite M11 Unclear - Unclear Unclear [4]
MR011527 TD-8954 TD-8954 Metabolite M9 Unclear - Unclear Unclear [4]
MR011528 TD-8954 TD-8954 Metabolite M10 Unclear - Unclear Unclear [4]
MR011519 TD-8954 Metabolite M1 TD-8954 Metabolite M3 Unclear - Unclear Unclear [4]
MR011523 TD-8954 Metabolite M4/17 TD-8954 Metabolite M16 Unclear - Unclear Unclear [4]
MR011520 TD-8954 Metabolite M3 TD-8954 Metabolite M14 Unclear - Unclear Unclear [4]
MR011521 TD-8954 Metabolite M3 TD-8954 Metabolite M15 Unclear - Unclear Unclear [4]
⏷ Show the Full List of 11 MR(s)
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
[3]
References
1 ClinicalTrials.gov (NCT03827655) A Study of TAK-954 to Treat Gastrointestinal Dysfunction in Adults After Surgery. U.S. National Institutes of Health.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8426).
3 Discovery of TD-8954, a clinical stage 5-HT(4) receptor agonist with gastrointestinal prokinetic properties
4 Clinical and Nonclinical Disposition and In Vitro Drug-Drug Interaction Potential of Felcisetrag, a Highly Selective and Potent 5-HT(4) Receptor Agonist

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