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 |