Basic Information
| VGSC-DB ID | NA4411 | |
|---|---|---|
| PubChem CID | 122181196 | |
| IUPAC Name | 6-amino-5-(4-chlorophenyl)-N-methylpyridine-2-carboxamide | |
| Molecular Formula | C13H12ClN3O |
|
| Molecular Weight | 261.7g/mol | |
| IC50/EC50* (nM) | >32000 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(N)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H12ClN3O/c1-16-13(18)11-7-6-10(12(15)17-11)8-2-4-9(14)5-3-8/h2-7H,1H3,(H2,15,17)(H,16,18) | |
| InChI Key | MIYOMHAXKOMECN-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acsmedchemlett.5b00059 | |
| PMID | 26101568 | |
| Authors | Bagal, SK; Bungay, PJ; Denton, SM; Gibson, KR; Glossop, MS; Hay, TL; Kemp, MI; Lane, CA; Lewis, ML; Maw, GN; Million, WA; Payne, CE; Poinsard, C; Rawson, DJ; Stammen, BL; Stevens, EB; Thompson, LR | |
| Institution | Pfizer Inc | |
Calculated Properties
| Heavy Atom Count | 18 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 2.76 | Computed by ADMETlab2.0 |
| logS | -3.63 | Computed by ADMETlab2.0 |
| logD | 2.84 | Computed by ADMETlab2.0 |