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
SMILES / InChI / InChIKey
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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)
InChI Key LLIFMNUXGDHTRO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
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CAS Registry No. 355025-24-0 (source: Scifinder)
GtoPdb PubChem SID 135650457
PubChem CID 10367662
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Tocris
Ki 16425
Cat. No. 5056