Basic Information
| VGSC-DB ID | NA5437 | |
|---|---|---|
| PubChem CID | 137651460 | |
| IUPAC Name | N-[2-(3-chloropyridin-2-yl)-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)pyridin-2-yl]benzamide | |
| Molecular Formula | C25H14ClF6N3O |
|
| Molecular Weight | 521.8g/mol | |
| IC50/EC50* (nM) | 16 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(Nc1cccc(C(F)(F)F)c1-c1ncccc1Cl)c1cccc(-c2ncccc2C(F)(F)F)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H14ClF6N3O/c26-18-9-4-12-34-22(18)20-16(24(27,28)29)7-2-10-19(20)35-23(36)15-6-1-5-14(13-15)21-17(25(30,31)32)8-3-11-33-21/h1-13H,(H,35,36) | |
| InChI Key | WRIZTMCLCILPFZ-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2017.06.054 | |
| PMID | 28684121 | |
| Authors | Schenkel, LB; DiMauro, EF; Nguyen, HN; Chakka, N; Du, B; Foti, RS; Guzman-Perez, A; Jarosh, M; La, DS; Ligutti, J; Milgram, BC; Moyer, BD; Peterson, EA; Roberts, J; Yu, VL; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 36 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 5.3 | Computed by ADMETlab2.0 |
| logS | -6.0 | Computed by ADMETlab2.0 |
| logD | 4.12 | Computed by ADMETlab2.0 |