Basic Information
| VGSC-DB ID | NA2406 | |
|---|---|---|
| PubChem CID | 71716813 | |
| IUPAC Name | 3-cyano-4-[4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C22H15F4N5O3S2 |
|
| Molecular Weight | 537.5g/mol | |
| IC50/EC50* (nM) | 370 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H15F4N5O3S2/c1-2-31-18(11-20(29-31)22(24,25)26)16-5-3-14(10-17(16)23)34-19-6-4-15(9-13(19)12-27)36(32,33)30-21-28-7-8-35-21/h3-11H,2H2,1H3,(H,28,30) | |
| InChI Key | VBYPIXFFEYTPKZ-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 | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.31 | Computed by ADMETlab2.0 |
| logS | -6.49 | Computed by ADMETlab2.0 |
| logD | 2.02 | Computed by ADMETlab2.0 |