Basic Information
| VGSC-DB ID | NA2541 | |
|---|---|---|
| PubChem CID | 71717432 | |
| IUPAC Name | 5-chloro-2-fluoro-4-[2-(2-methylpyrazol-3-yl)-6-(trifluoromethyl)pyridin-3-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide | |
| Molecular Formula | C19H12ClF4N5O3S2 |
|
| Molecular Weight | 533.9g/mol | |
| IC50/EC50* (nM) | 270 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cn1nccc1-c1nc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H12ClF4N5O3S2/c1-29-12(4-5-26-29)18-13(2-3-16(27-18)19(22,23)24)32-14-7-11(21)15(6-10(14)20)34(30,31)28-17-8-33-9-25-17/h2-9,28H,1H3 | |
| InChI Key | NEQWANUCZNWNFZ-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.10.102 | |
| PMID | 23177785 | |
| Authors | Norinder, U; Ek, ME | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 34 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.9 | Computed by ADMETlab2.0 |
| logS | -5.5 | Computed by ADMETlab2.0 |
| logD | 1.47 | Computed by ADMETlab2.0 |