VU591   Click here for help

GtoPdb Ligand ID: 7696

Synonyms: VU 591 | VU-591
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 152.87
Molecular weight 368.09
XLogP 1.83
No. Lipinski's rules broken 0
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Canonical SMILES [O-][N+](=O)c1ccc2c(c1)[nH]c(n2)COCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
Isomeric SMILES [O-][N+](=O)c1ccc2c(c1)[nH]c(n2)COCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
InChI InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Kir1.1 Rn Channel blocker Inhibition 6.6 pKi 3x10-3 - 3x10-2 1
pKi 6.6 (Ki 2.4x10-7 M) Conc range: 3x10-3 - 3x10-2 M [1]
Voltage: -120.0 – 20.0 mV