Basic Information
| VGSC-DB ID | NA0446 | |
|---|---|---|
| PubChem CID | 16040329 | |
| IUPAC Name | 5-(4-chlorophenyl)-N-[[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]pyridine-3-carboxamide | |
| Molecular Formula | C20H15ClF3N3O2 |
|
| Molecular Weight | 421.8g/mol | |
| IC50/EC50* (nM) | 3 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H15ClF3N3O2/c21-17-5-3-13(4-6-17)15-8-16(10-25-9-15)18(28)27-11-14-2-1-7-26-19(14)29-12-20(22,23)24/h1-10H,11-12H2,(H,27,28) | |
| InChI Key | ZSKFKDOCPJGONT-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2010.08.121 | |
| PMID | 20855211 | |
| Authors | Kort, ME; Atkinson, RN; Thomas, JB; Drizin, I; Johnson, MS; Secrest, MA; Gregg, RJ; Scanio, MJ; Shi, L; Hakeem, AH; Matulenko, MA; Chapman, ML; Krambis, MJ; Liu, D; Shieh, CC; Zhang, X; Simler, G; Mikusa, JP; Zhong, C; Joshi, S; Honore, P; Roeloffs, R; Werness, S; Antonio, B; Marsh, KC; Faltynek, CR; Krafte, DS; Jarvis, MF; Marron, BE | |
| Institution | Abbott Laboratories | |
Calculated Properties
| Heavy Atom Count | 29 | 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 | 6 | Computed by RDKit |
| logP | 4.2 | Computed by ADMETlab2.0 |
| logS | -4.29 | Computed by ADMETlab2.0 |
| logD | 3.53 | Computed by ADMETlab2.0 |