compound 6 [PMID: 29579323]   Click here for help

GtoPdb Ligand ID: 10039

Synonyms: NBA
Compound class: Synthetic organic
Comment: Compound 6 is reported as a selective inhibitor of the calcium-activated non-selective cation channel TRPM4 [1]. To date (August 2018) this is the first report of a selective sub‐micromolar TRPM4 inhibitor. It will facilitate experiments to better understand the role of TRPM4 function in human diseases, and help provide clues for clinical lead development.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 75.63
Molecular weight 355.06
XLogP 4.61
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1cc(Cl)ccc1C(=O)O)COc1cccc2c1cccc2
Isomeric SMILES O=C(Nc1cc(Cl)ccc1C(=O)O)COc1cccc2c1cccc2
InChI InChI=1S/C19H14ClNO4/c20-13-8-9-15(19(23)24)16(10-13)21-18(22)11-25-17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,21,22)(H,23,24)
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Molecular structure representations generated using Open Babel