Basic Information
| VGSC-DB ID | NA5617 | |
|---|---|---|
| PubChem CID | 145964650 | |
| IUPAC Name | 2,5-difluoro-4-[3-(3-methoxyphenyl)morpholin-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C19H18F2N4O5S2 |
|
| Molecular Weight | 484.5g/mol | |
| IC50/EC50* (nM) | 390 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H18F2N4O5S2/c1-28-12-4-2-3-11(7-12)17-18(29-6-5-22-17)30-15-8-14(21)16(9-13(15)20)32(26,27)25-19-23-10-24-31-19/h2-4,7-10,17-18,22H,5-6H2,1H3,(H,23,24,25) | |
| InChI Key | CYLMLRCAQHLIPV-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 | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 2.28 | Computed by ADMETlab2.0 |
| logS | -3.86 | Computed by ADMETlab2.0 |
| logD | 1.23 | Computed by ADMETlab2.0 |