Basic Information
| VGSC-DB ID | NA5944 | |
|---|---|---|
| PubChem CID | 998021 | |
| IUPAC Name | 2,2-diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide | |
| Molecular Formula | C23H19N3O3S2 |
|
| Molecular Weight | 449.5g/mol | |
| IC50/EC50* (nM) | >10000 | |
| Target | Nav1.6 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN8A_HUMAN | |
| UniProt ID | Q9UQD0 | |
| SMILES | O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27) | |
| InChI Key | URSQNPPONHUJDL-UHFFFAOYSA-N | |
| Article DOI | 10.1073/pnas.1220844110 | |
| PMID | 23818614 | |
| Authors | McCormack K, Santos S, Chapman ML, Krafte DS, Marron BE, West CW, Krambis MJ, Antonio BM, Zellmer SG, Printzenhoff D, Padilla KM, Lin Z, Wagoner PK, Swain NA, Stupple PA, de Groot M, Butt RP, Castle NA. | |
| Institution | Icagen Inc | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 3.8080000000000003 | Computed by ADMETlab2.0 |
| logS | -4.72 | Computed by ADMETlab2.0 |
| logD | 2.215 | Computed by ADMETlab2.0 |