Basic Information
| VGSC-DB ID | NA0060 | |
|---|---|---|
| PubChem CID | 5070 | |
| IUPAC Name | 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine | |
| Molecular Formula | C8H5F3N2OS |
|
| Molecular Weight | 234.2g/mol | |
| IC50/EC50* (nM) | 4730 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN2A_HUMAN | |
| UniProt ID | Q99250 | |
| SMILES | Nc1nc2ccc(OC(F)(F)F)cc2s1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) | |
| InChI Key | FTALBRSUTCGOEG-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm980134b | |
| PMID | 9703475 | |
| Authors | Reddy, NL; Fan, W; Magar, SS; Perlman, ME; Yost, E; Zhang, L; Berlove, D; Fischer, JB; Burke-Howie, K; Wolcott, T; Durant, GJ | |
| Institution | Cambridge NeuroScience Inc | |
Calculated Properties
| Heavy Atom Count | 15 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| logP | 3.31 | Computed by ADMETlab2.0 |
| logS | -5.56 | Computed by ADMETlab2.0 |
| logD | 3.44 | Computed by ADMETlab2.0 |