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]
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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
DrugBank ID: DB12725
TTD ID: D01HVZ

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.