Basic Information
| VGSC-DB ID | NA5216 | |
|---|---|---|
| PubChem CID | 134477061 | |
| IUPAC Name | 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C14H16ClFN4O2S2 |
|
| Molecular Weight | 390.9g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H16ClFN4O2S2/c15-10-5-13(24(21,22)20-14-19-3-4-23-14)11(16)6-12(10)18-2-1-9-7-17-8-9/h3-6,9,17-18H,1-2,7-8H2,(H,19,20) | |
| InChI Key | KRBZMGJRGYZYBD-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.6b01918 | |
| PMID | 28234467 | |
| Authors | Wu, YJ; Guernon, J; Shi, J; Ditta, J; Robbins, KJ; Rajamani, R; Easton, A; Newton, A; Bourin, C; Mosure, K; Soars, MG; Knox, RJ; Matchett, M; Pieschl, RL; Post-Munson, DJ; Wang, S; Herrington, J; Graef, J; Newberry, K; Bristow, LJ; Meanwell, NA; Olson, R; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Co. | |
Calculated Properties
| Heavy Atom Count | 24 | 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 | 7 | Computed by RDKit |
| logP | 2.43 | Computed by ADMETlab2.0 |
| logS | -3.58 | Computed by ADMETlab2.0 |
| logD | 1.0 | Computed by ADMETlab2.0 |