hexamethonium   

GtoPdb Ligand ID: 3963

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 0
Molecular weight 202.24
XLogP 0.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C[N+](CCCCCC[N+](C)(C)C)(C)C
Isomeric SMILES C[N+](CCCCCC[N+](C)(C)C)(C)C
InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
InChI Key VZJFGSRCJCXDSG-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α4 subunit Hs Channel blocker - 4.0 – 5.2 pIC50 -
pIC50 4.5 – 5.2 (IC50 2.9x10-5 – 6.8x10-6 M) α4β2
pIC50 4.0 (IC50 9.1x10-5 M) α4β4
nicotinic acetylcholine receptor α6 subunit Hs Channel blocker - 4.0 pIC50 -
pIC50 4.0 (IC50 9.1x10-5 M) α6/α3β2β3 chimera
nicotinic acetylcholine receptor α2 subunit Hs Channel blocker - - - -
nicotinic acetylcholine receptor α3 subunit Hs Channel blocker - - - -
α3β4
α3β2