E4031   Click here for help

GtoPdb Ligand ID: 2605

Synonyms: E 4031 | E-4031
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 87.75
Molecular weight 401.18
XLogP 2.22
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C
Isomeric SMILES Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C
InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
1. Gessner G, Heinemann SH. (2003)
Inhibition of hEAG1 and hERG1 potassium channels by clofilium and its tertiary analogue LY97241.
Br J Pharmacol, 138 (1): 161-71. [PMID:12522086]
2. Shi W, Wymore RS, Wang HS, Pan Z, Cohen IS, McKinnon D, Dixon JE. (1997)
Identification of two nervous system-specific members of the erg potassium channel gene family.
J Neurosci, 17 (24): 9423-32. [PMID:9390998]
3. Zhou Z, Gong Q, Ye B, Fan Z, Makielski JC, Robertson GA, January CT. (1998)
Properties of HERG channels stably expressed in HEK 293 cells studied at physiological temperature.
Biophys J, 74 (1): 230-41. [PMID:9449325]