benzamil   

GtoPdb Ligand ID: 4145

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 145.3
Molecular weight 319.09
XLogP 0.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(nc1N)N
Isomeric SMILES NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(nc1N)N
InChI InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
InChI Key KXDROGADUISDGY-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ENaCαβγ Hs Channel blocker - ~8.0 pIC50 -
pIC50 ~8.0 (IC50 ~1x10-8 M)
TRPP2 Hs Channel blocker - 6.0 pIC50 -
pIC50 6.0 (IC50 1.1x10-6 M)
ASIC1 Hs Channel blocker - 5.0 pIC50 -
pIC50 5.0 (IC50 1x10-5 M) ASIC1a