Basic Information
| VGSC-DB ID | NA2733 | |
|---|---|---|
| PubChem CID | 71718107 | |
| IUPAC Name | 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C19H9ClF5N5O4S2 |
|
| Molecular Weight | 565.9g/mol | |
| IC50/EC50* (nM) | 15 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(OC(F)(F)F)cc2-c2ccnnc2)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H9ClF5N5O4S2/c20-11-4-17(36(31,32)30-18-29-28-8-35-18)13(22)6-15(11)33-14-5-12(21)16(34-19(23,24)25)3-10(14)9-1-2-26-27-7-9/h1-8H,(H,29,30) | |
| InChI Key | CUWMMPJNTOAAJJ-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 | 36 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.73 | Computed by ADMETlab2.0 |
| logS | -5.24 | Computed by ADMETlab2.0 |
| logD | 2.3 | Computed by ADMETlab2.0 |