velusetrag   Click here for help

GtoPdb Ligand ID: 8425

Synonyms: compound 15 [PMID 22959244] | TD-5108
Compound class: Synthetic organic
Comment: Velusetrag is a potent and selective, orally available agonist of the 5-HT4 receptor. The compound is being investigated as a treatment for chronic constipation [6,8] and irritable bowel syndrome [7].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 120.33
Molecular weight 504.24
XLogP 2.68
No. Lipinski's rules broken 0
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Canonical SMILES OC(CN(S(=O)(=O)C)C)CN1C2CCC1CC(C2)NC(=O)c1cc2ccccc2n(c1=O)C(C)C
Isomeric SMILES O[C@@H](CN(S(=O)(=O)C)C)CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)c1cc2ccccc2n(c1=O)C(C)C
InChI InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9131 velusetrag
Synonyms Click here for help
compound 15 [PMID 22959244] | TD-5108
Database Links Click here for help
Specialist databases
GPCRdb Ligand velusetrag
Other databases
ChEMBL Ligand CHEMBL2087337
GtoPdb PubChem SID 252166635
PubChem CID 11842633
Search Google for chemical match using the InChIKey HXLOHDZQBKCUCR-VTHDOGFWSA-N
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UniChem Compound Search for chemical match using the InChIKey HXLOHDZQBKCUCR-VTHDOGFWSA-N
UniChem Connectivity Search for chemical match using the InChIKey HXLOHDZQBKCUCR-VTHDOGFWSA-N
Wikipedia Velusetrag