UCL1684   Click here for help

GtoPdb Ligand ID: 2320

Synonyms: UCL-1684
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 31.82
Molecular weight 494.25
XLogP 9.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1
Isomeric SMILES c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1
InChI InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2
InChI Key HZWVJPDDZQOYGA-UHFFFAOYSA-P
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
KCa2.2 Hs Inhibitor - 9.6 pIC50 - 1,4
pIC50 9.6 [1,4]
KCa2.2 Rn Channel blocker Antagonist 9.4 pIC50 - 3
pIC50 9.4 [3]
KCa2.1 Hs Inhibitor - 9.1 pIC50 - 3-4
pIC50 9.1 (IC50 8x10-10 M) [3-4]
KCa2.3 Hs Inhibitor - 8.0 – 9.0 pIC50 - 1,4
pIC50 8.0 – 9.0 [1,4]
KCa2.3 Rn Channel blocker Antagonist 8.2 pIC50 - 2
pIC50 8.2 [2]