Basic Information
| VGSC-DB ID | NA3202 | |
|---|---|---|
| PubChem CID | 71720512 | |
| IUPAC Name | 3-fluoro-4-[4-(2-methylpropyl)-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C23H23FN4O3S2 |
|
| Molecular Weight | 486.6g/mol | |
| IC50/EC50* (nM) | 64 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CC(C)Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccnn2C)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H23FN4O3S2/c1-15(2)12-16-4-6-21(18(13-16)20-8-9-26-28(20)3)31-22-7-5-17(14-19(22)24)33(29,30)27-23-25-10-11-32-23/h4-11,13-15H,12H2,1-3H3,(H,25,27) | |
| InChI Key | WOACARCCPGKEHZ-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 | 33 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 5.06 | Computed by ADMETlab2.0 |
| logS | -6.82 | Computed by ADMETlab2.0 |
| logD | 2.75 | Computed by ADMETlab2.0 |