UCM-14216   Click here for help

GtoPdb Ligand ID: 12522

Synonyms: compound 54 [PMID: 35948083] | GLXC-26113 | UCM14216
Compound class: Synthetic organic
Comment: UCM-14216 is a lysophosphatidic acid receptor 2 (LPA2) antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 112.19
Molecular weight 433.25
XLogP 2.75
No. Lipinski's rules broken 0
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Canonical SMILES CC1=C(C(=NN1)C2=CC=C(C=C2O)OCC3=NN=NN3)OC4=CC=C(C=C4Cl)Cl
Isomeric SMILES ClC1=C(OC=2C(=NNC2C)C3=C(C=C(C=C3)OCC4=NN=NN4)O)C=CC(=C1)Cl
InChI InChI=1S/C18H14Cl2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LPA2 receptor Hs Antagonist Antagonist 8.9 pKd - 1
pKd 8.9 (Kd 1.3x10-9 M) [1]
LPA2 receptor Hs Antagonist Antagonist 5.7 pIC50 - 1
pIC50 5.7 (IC50 1.9x10-6 M) [1]