ONO-9910539   Click here for help

GtoPdb Ligand ID: 8590

Synonyms: ON9
PDB Ligand
Compound class: Synthetic organic
Comment: ONO-9910539 is an antagonist of the lysophosphatidic acid receptor 1 (LPA1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 124.29
Molecular weight 563.25
XLogP 4.51
No. Lipinski's rules broken 1
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Canonical SMILES COC(=O)c1cn(cc1CCC(=O)O)CC(C(c1cc(OC)c(c(c1)OC)C(=O)C)O)CC1Cc2c(C1)cccc2
Isomeric SMILES COC(=O)c1cn(cc1CCC(=O)O)C[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)C(=O)C)O)CC1Cc2c(C1)cccc2
InChI InChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LPA1 receptor Primary target of this compound Hs Antagonist Antagonist 7.7 pIC50 - 1
pIC50 7.7 (IC50 2.2x10-8 M) [1]
Description: FLIPR intracellular calcium mobilisation assay