Ki16425   Click here for help

GtoPdb Ligand ID: 2907

Compound class: Synthetic organic
Comment: Antagonist of the lysophosphatidic acid receptors LPA1 and LPA3.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 126.96
Molecular weight 474.1
XLogP 5.7
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)CCSCc1ccc(cc1)c1onc(c1NC(=O)OC(c1ccccc1Cl)C)C
Isomeric SMILES OC(=O)CCSCc1ccc(cc1)c1onc(c1NC(=O)OC(c1ccccc1Cl)C)C
InChI InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LPA3 receptor Hs Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 (Ki 3.6x10-7 M) [1]
LPA2 receptor Hs Antagonist Antagonist 5.3 pKi - 1
pKi 5.3 [1]
LPA1 receptor Mm Antagonist Antagonist 6.6 – 6.9 pIC50 - 1
pIC50 6.6 – 6.9 (IC50 2.5x10-7 – 1.3x10-7 M) [1]
GPR87 Hs Antagonist Antagonist - - - 2
Ligand mentioned in the following text fields