CP-339818   Click here for help

GtoPdb Ligand ID: 2558

Synonyms: CP 339818 | CP339818
Compound class: Synthetic organic
Comment: This compound is represented on ChEMBL and ChEBI with specified stereochemistry by the entries CHEMBL281622 and CHEBI:34602.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 17.29
Molecular weight 304.19
XLogP 7.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCN=c1ccn(c2c1cccc2)Cc1ccccc1
Isomeric SMILES CCCCCN=c1ccn(c2c1cccc2)Cc1ccccc1
InChI InChI=1S/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3
InChI Key MMGAVKCAGQCFHS-UHFFFAOYSA-N
References
1. Kalman K, Nguyen A, Tseng-Crank J, Dukes ID, Chandy G, Hustad CM, Copeland NG, Jenkins NA, Mohrenweiser H, Brandriff B et al.. (1998)
Genomic organization, chromosomal localization, tissue distribution, and biophysical characterization of a novel mammalian Shaker-related voltage-gated potassium channel, Kv1.7.
J. Biol. Chem., 273 (10): 5851-7. [PMID:9488722]
2. Nguyen A, Kath JC, Hanson DC, Biggers MS, Canniff PC, Donovan CB, Mather RJ, Bruns MJ, Rauer H, Aiyar J et al.. (1996)
Novel nonpeptide agents potently block the C-type inactivated conformation of Kv1.3 and suppress T cell activation.
Mol. Pharmacol., 50 (6): 1672-9. [PMID:8967992]