relenopride   Click here for help

GtoPdb Ligand ID: 8427

Synonyms: YKP10811
Compound class: Synthetic organic
Comment: Relenopride (YKP10811) is a partial agonist which is selective for the serotonin 5-HT4 receptor [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 119.91
Molecular weight 492.19
XLogP 3.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CCC(c1ccc(cc1)F)OC(=O)N)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CC[C@@H](c1ccc(cc1)F)OC(=O)N)Cl
InChI InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1
InChI Key KGMMSPVVHZGPHL-NRFANRHFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S)-3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)propyl] carbamate
International Nonproprietary Names Click here for help
INN number INN
9919 relenopride
Synonyms Click here for help
YKP10811
Database Links Click here for help
CAS Registry No. 1221416-43-8
GtoPdb PubChem SID 252166637
PubChem CID 45275554
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