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
References
1. Timmermann DB, Grønlien JH, Kohlhaas KL, Nielsen EØ, Dam E, Jørgensen TD, Ahring PK, Peters D, Holst D, Christensen JK et al.. (2007)
An allosteric modulator of the alpha7 nicotinic acetylcholine receptor possessing cognition-enhancing properties in vivo.
J. Pharmacol. Exp. Ther., 323 (1): 294-307. [PMID:17625074]