JNJ-799760   Click here for help

GtoPdb Ligand ID: 11472

PDB Ligand
Compound class: Synthetic organic
Comment: JNJ-799760 is an allosteric antagonist of the ASIC1a ion channel [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 106.24
Molecular weight 388.15
XLogP 3.92
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1OC)Oc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)C(=N)N
Isomeric SMILES COc1ccc(cc1OC)Oc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)C(=N)N
InChI InChI=1S/C22H20N4O3/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-25-17-9-5-14(21(23)24)11-18(17)26-22/h3-12H,1-2H3,(H3,23,24)(H,25,26)
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ASIC1 Hs Channel blocker - 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.51x10-8 M) [1]
Description: ASIC1a at pH6.0