Basic Information
| VGSC-DB ID | NA3274 | |
|---|---|---|
| PubChem CID | 71720609 | |
| IUPAC Name | 3-cyano-4-(5-fluoro-2-phenoxyphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C21H13FN4O4S2 |
|
| Molecular Weight | 468.5g/mol | |
| IC50/EC50* (nM) | 1110 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)ccc1Oc1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H13FN4O4S2/c22-15-6-8-19(29-16-4-2-1-3-5-16)20(11-15)30-18-9-7-17(10-14(18)12-23)32(27,28)26-21-24-13-25-31-21/h1-11,13H,(H,24,25,26) | |
| InChI Key | KNKZNBAUAOCDGA-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 | 32 | 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 | 3.87 | Computed by ADMETlab2.0 |
| logS | -6.26 | Computed by ADMETlab2.0 |
| logD | 1.64 | Computed by ADMETlab2.0 |