Basic Information
| VGSC-DB ID | NA1395 | |
|---|---|---|
| PubChem CID | 52947191 | |
| IUPAC Name | N-[(2-methylphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide | |
| Molecular Formula | C20H16F3N3O2 |
|
| Molecular Weight | 387.4g/mol | |
| IC50/EC50* (nM) | 1200 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN2A_HUMAN | |
| UniProt ID | Q99250 | |
| SMILES | Cc1ccccc1CNC(=O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H16F3N3O2/c1-13-4-2-3-5-15(13)10-25-19(27)18-12-24-11-17(26-18)14-6-8-16(9-7-14)28-20(21,22)23/h2-9,11-12H,10H2,1H3,(H,25,27) | |
| InChI Key | FPNJKKHDVWOLJA-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 | 28 | 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 | 5 | Computed by RDKit |
| logP | 4.89 | Computed by ADMETlab2.0 |
| logS | -5.07 | Computed by ADMETlab2.0 |
| logD | 4.25 | Computed by ADMETlab2.0 |