NS1738   

GtoPdb Ligand ID: 4000

Synonyms: NS-1738
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 61.36
Molecular weight 364
XLogP 4.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1cc(Cl)ccc1O)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric SMILES O=C(Nc1cc(Cl)ccc1O)Nc1cc(ccc1Cl)C(F)(F)F
InChI InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
InChI Key OUDXRNQPVSMGDW-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α3 subunit Hs Channel blocker - - - - 1
α3β4 [1]
nicotinic acetylcholine receptor α4 subunit Hs Channel blocker - - - - 1
α4β2 [1]
nicotinic acetylcholine receptor α7 subunit Hs Allosteric modulator Positive - - - 1
(α7)5:Type 1; also blocks α3β4 and α4β2 [1]