Basic Information
| VGSC-DB ID | NA5256 | |
|---|---|---|
| PubChem CID | 134477139 | |
| IUPAC Name | 5-chloro-2-fluoro-4-[(4-hydroxycyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C16H19ClFN3O3S2 |
|
| Molecular Weight | 419.9g/mol | |
| IC50/EC50* (nM) | 156 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCC(O)CC2)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C16H19ClFN3O3S2/c17-12-7-15(26(23,24)21-16-19-5-6-25-16)13(18)8-14(12)20-9-10-1-3-11(22)4-2-10/h5-8,10-11,20,22H,1-4,9H2,(H,19,21) | |
| InChI Key | RVDMLRAYMNKJCP-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmc.2017.08.012 | |
| PMID | 28818462 | |
| Authors | Wu, YJ; Guernon, J; McClure, A; Luo, G; Rajamani, R; Ng, A; Easton, A; Newton, A; Bourin, C; Parker, D; Mosure, K; Barnaby, O; Soars, MG; Knox, RJ; Matchett, M; Pieschl, R; Herrington, J; Chen, P; Sivarao, DV; Bristow, LJ; Meanwell, NA; Bronson, J; Olson, R; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Research and Development | |
Calculated Properties
| Heavy Atom Count | 26 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.31 | Computed by ADMETlab2.0 |
| logS | -3.99 | Computed by ADMETlab2.0 |
| logD | 1.44 | Computed by ADMETlab2.0 |