compound 3 [PMID: 28603634]   Click here for help

GtoPdb Ligand ID: 9628

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: EP4 antagonists from Eli Lilly are being investigated as analgesic and anti‐inflammatory molecules [2]. This one is example 22 in patent US20160251306 [1], which has 43 analogues but reports only 2 IC50s.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 99.52
Molecular weight 390.16
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCc1cccc(c1)c1ccc(c(n1)C(=O)Nc1c(C)ccc(c1C)C(=O)O)C
Isomeric SMILES OCc1cccc(c1)c1ccc(c(n1)C(=O)Nc1c(C)ccc(c1C)C(=O)O)C
InChI InChI=1S/C23H22N2O4/c1-13-7-9-18(23(28)29)15(3)20(13)25-22(27)21-14(2)8-10-19(24-21)17-6-4-5-16(11-17)12-26/h4-11,26H,12H2,1-3H3,(H,25,27)(H,28,29)
InChI Key WRBLOVAXQYYLFM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
Database Links Click here for help
GtoPdb PubChem SID 340590258
PubChem CID 91810751
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