Basic Information
VGSC-DB ID NA0424
PubChem CID 16038374
IUPAC Name 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
Molecular Formula C19H16ClNO4
Molecular Weight 357.8g/mol
IC50/EC50* (nM) >2000
Target Nav1.5
Binding Site unknown
Organism Human
UniProt Name SCN5A_HUMAN
UniProt ID Q14524
SMILES COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1
Category Small molecules
InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
InChI Key VHKBTPQDHDSBSP-UHFFFAOYSA-N
Article DOI 10.1021/jm070637u
PMID 18176998
Authors Kort, ME; Drizin, I; Gregg, RJ; Scanio, MJ; Shi, L; Gross, MF; Atkinson, RN; Johnson, MS; Pacofsky, GJ; Thomas, JB; Carroll, WA; Krambis, MJ; Liu, D; Shieh, CC; Zhang, X; Hernandez, G; Mikusa, JP; Zhong, C; Joshi, S; Honore, P; Roeloffs, R; Marsh, KC; Murray, BP; Liu, J; Werness, S; Faltynek, CR; Krafte, DS; Jarvis, MF; Chapman, ML; Marron, BE
Institution Abbott Laboratories
Calculated Properties
Heavy Atom Count 25 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 4 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
logP 4.95 Computed by ADMETlab2.0
logS -6.3 Computed by ADMETlab2.0
logD 3.24 Computed by ADMETlab2.0