Details of the Drug

General Information of Drug (ID: DM3C9NV)

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
Disease Entry ICD 11 Status REF
Gastrointestinal disease DE2Z Phase 2 [1]
Alzheimer disease 8A20 Phase 1/2 [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H37N5O3
IUPAC Name
methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
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
Cross-matching ID
PubChem CID
11961293
CAS Number
916075-84-8
UNII
35F0Y2W16Q
DrugBank ID
DB12725
TTD ID
D01HVZ
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 4 receptor (HTR4) TT07C3Y 5HT4R_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Gastrointestinal disease
ICD Disease Classification DE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 4 receptor (HTR4) DTT HTR4 6.16E-01 -0.03 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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 The Pharmacology of TD-8954, a Potent and Selective 5-HT(4) Receptor Agonist with Gastrointestinal Prokinetic Properties. Front Pharmacol. 2011 May 30;2:25.