NS8593   Click here for help

GtoPdb Ligand ID: 2318

Synonyms: NS 8593 | NS-8593
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 2
Topological polar surface area 40.71
Molecular weight 263.14
XLogP 4.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc2c(c1)C(CCC2)Nc1nc2c([nH]1)cccc2
Isomeric SMILES c1ccc2c(c1)[C@@H](CCC2)Nc1nc2c([nH]1)cccc2
InChI InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1
InChI Key XZIZUQSOFMLIIR-CQSZACIVSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
KCa2.1 Hs Gating inhibitor Antagonist 6.4 pIC50 - 2
pIC50 6.4 (IC50 4x10-7 M) [2]
Voltage: 0.0 mV
KCa2.2 Hs Gating inhibitor Antagonist 6.2 pIC50 - 2
pIC50 6.2 [2]
KCa2.3 Hs Gating inhibitor Antagonist 6.1 pIC50 - 2
pIC50 6.1 [2]
TRPM7 Mm Channel blocker Inhibition 5.8 pIC50 - 1
pIC50 5.8 (IC50 1.6x10-6 M) [1]
Voltage: -100.0 – 100.0 mV