Basic Information
| VGSC-DB ID | NA0368 | |
|---|---|---|
| PubChem CID | 11659955 | |
| IUPAC Name | 6-amino-N-methyl-5-(2,3,5-trichlorophenyl)pyridine-2-carboxamide | |
| Molecular Formula | C13H10Cl3N3O |
|
| Molecular Weight | 330.6g/mol | |
| IC50/EC50* (nM) | 14000 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN2A_HUMAN | |
| UniProt ID | Q99250 | |
| SMILES | CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H10Cl3N3O/c1-18-13(20)10-3-2-7(12(17)19-10)8-4-6(14)5-9(15)11(8)16/h2-5H,1H3,(H2,17,19)(H,18,20) | |
| InChI Key | HPIUHDCRVYDAEJ-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 | 20 | 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 | 4.07 | Computed by ADMETlab2.0 |
| logS | -5.06 | Computed by ADMETlab2.0 |
| logD | 3.02 | Computed by ADMETlab2.0 |