C3a receptor agonist   Click here for help

GtoPdb Ligand ID: 11252

Synonyms: compound 7 [PMID: 17459702]
Compound class: Synthetic organic
Comment: This compound is a non-arginine C3aR agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 62.3
Molecular weight 433.27
XLogP 4.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCC(CC1)NC(=O)C(c1ccccc1)C1CCCCC1)CCc1cccnc1
Isomeric SMILES O=C(N1CCC(CC1)NC(=O)C(c1ccccc1)C1CCCCC1)CCc1cccnc1
InChI InChI=1S/C27H35N3O2/c31-25(14-13-21-8-7-17-28-20-21)30-18-15-24(16-19-30)29-27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1,3-4,7-10,17,20,23-24,26H,2,5-6,11-16,18-19H2,(H,29,32)
InChI Key RMFOYNMWESQGBZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-cyclohexyl-2-phenyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide
Synonyms Click here for help
compound 7 [PMID: 17459702]
Database Links Click here for help
BindingDB Ligand 50423085
GtoPdb PubChem SID 434122312
PubChem CID 44430519
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