NS13001   Click here for help

GtoPdb Ligand ID: 9316

Compound class: Synthetic organic
Comment: Selective positive modulator of KCa2/3 channels.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 72.93
Molecular weight 353.12
XLogP 3.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)Nc1nc(nc2c1ncn2C)n1nc(cc1C)C
Isomeric SMILES Clc1ccc(cc1)Nc1nc(nc2c1ncn2C)n1nc(cc1C)C
InChI InChI=1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)
InChI Key DVQOPNIPUIOXHU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-9-methylpurin-6-amine
Database Links Click here for help
GtoPdb PubChem SID 318164835
PubChem CID 44472568
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