Basic Information
| VGSC-DB ID | NA5660 | |
|---|---|---|
| PubChem CID | 145972742 | |
| IUPAC Name | 2,5-difluoro-4-[3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]morpholin-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C17H15F5N6O4S2 |
|
| Molecular Weight | 526.5g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cn1nc(C(F)(F)F)cc1C1NCCOC1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C17H15F5N6O4S2/c1-28-10(6-13(26-28)17(20,21)22)14-15(31-3-2-23-14)32-11-4-9(19)12(5-8(11)18)34(29,30)27-16-24-7-25-33-16/h4-7,14-15,23H,2-3H2,1H3,(H,24,25,27) | |
| InChI Key | QYJWFGJRWVGCOV-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2018.01.035 | |
| PMID | 29439904 | |
| Authors | Wu, YJ; Guernon, J; McClure, A; Venables, B; Rajamani, R; Robbins, KJ; Knox, RJ; Matchett, M; Pieschl, RL; Herrington, J; Bristow, LJ; Meanwell, NA; Olson, R; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Research and Development | |
Calculated Properties
| Heavy Atom Count | 34 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 1.71 | Computed by ADMETlab2.0 |
| logS | -3.71 | Computed by ADMETlab2.0 |
| logD | 1.06 | Computed by ADMETlab2.0 |