Basic Information
| VGSC-DB ID | NA2819 | |
|---|---|---|
| PubChem CID | 71718631 | |
| IUPAC Name | 2,3-difluoro-4-(2-phenylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C20H13F2N3O3S2 |
|
| Molecular Weight | 445.5g/mol | |
| IC50/EC50* (nM) | 480 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H13F2N3O3S2/c21-18-16(28-15-9-5-4-8-14(15)13-6-2-1-3-7-13)10-11-17(19(18)22)30(26,27)25-20-23-12-24-29-20/h1-12H,(H,23,24,25) | |
| InChI Key | UYXWZUCEJZTSET-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 | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.24 | Computed by ADMETlab2.0 |
| logS | -5.24 | Computed by ADMETlab2.0 |
| logD | 2.2 | Computed by ADMETlab2.0 |