Basic Information
| VGSC-DB ID | NA1360 | |
|---|---|---|
| PubChem CID | 52943146 | |
| IUPAC Name | 6-(4-chlorophenyl)-N-(3-methylphenyl)pyrazine-2-carboxamide | |
| Molecular Formula | C18H14ClN3O |
|
| Molecular Weight | 323.8g/mol | |
| IC50/EC50* (nM) | 6 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | Cc1cccc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H14ClN3O/c1-12-3-2-4-15(9-12)21-18(23)17-11-20-10-16(22-17)13-5-7-14(19)8-6-13/h2-11H,1H3,(H,21,23) | |
| InChI Key | ZJSGQXWOWAVZPO-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmc.2010.09.057 | |
| PMID | 20965738 | |
| Authors | Scanio, MJ; Shi, L; Drizin, I; Gregg, RJ; Atkinson, RN; Thomas, JB; Johnson, MS; Chapman, ML; Liu, D; Krambis, MJ; Liu, Y; Shieh, CC; Zhang, X; Simler, GH; Joshi, S; Honore, P; Marsh, KC; Knox, A; Werness, S; Antonio, B; Krafte, DS; Jarvis, MF; Faltynek, CR; Marron, BE; Kort, ME | |
| Institution | Abbott Laboratories | |
Calculated Properties
| Heavy Atom Count | 23 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 4.7 | Computed by ADMETlab2.0 |
| logS | -5.45 | Computed by ADMETlab2.0 |
| logD | 3.93 | Computed by ADMETlab2.0 |