TD-8954   Click here for help

GtoPdb Ligand ID: 8426

Synonyms: compound 18 [PMID 23756062]
Compound class: Synthetic organic
Comment: TD-8954 is a potent and selective agonist of the 5-HT4 receptor [2,7]. The compound is being investigated for its gastrointestinal prokinetic action.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 90.56
Molecular weight 455.29
XLogP 2.65
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)N1CCC(CC1)CN1CCC(CC1)CNC(=O)c1cccc2c1nc([nH]2)C(C)C
Isomeric SMILES COC(=O)N1CCC(CC1)CN1CCC(CC1)CNC(=O)c1cccc2c1nc([nH]2)C(C)C
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-[[4-[[(2-propan-2-yl1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
Synonyms Click here for help
compound 18 [PMID 23756062]
Database Links Click here for help
Specialist databases
GPCRdb Ligand TD-8954
Other databases
ChEMBL Ligand CHEMBL2402904
GtoPdb PubChem SID 252166636
PubChem CID 11961293
Search Google for chemical match using the InChIKey MZOITCJKGUIQEI-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey MZOITCJKGUIQEI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MZOITCJKGUIQEI-UHFFFAOYSA-N