Basic Information
| VGSC-DB ID | NA0149 | |
|---|---|---|
| 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) | <20 | |
| Target | Nav1.1 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN1A_HUMAN | |
| UniProt ID | P35498 | |
| 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 | 10.1021/jm501981g | |
| PMID | 25927480 | |
| Authors | de Lera Ruiz, M; Kraus, RL | |
| Institution | Merck Research Laboratories | |
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 | 3.81 | Computed by ADMETlab2.0 |
| logS | -4.72 | Computed by ADMETlab2.0 |
| logD | 2.22 | Computed by ADMETlab2.0 |