Basic Information
| VGSC-DB ID | NA2303 | |
|---|---|---|
| PubChem CID | 71716221 | |
| IUPAC Name | 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C19H15Cl2FN6O3S2 |
|
| Molecular Weight | 529.4g/mol | |
| IC50/EC50* (nM) | 140 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H15Cl2FN6O3S2/c1-28(2)18-12(8-23-25-18)11-5-10(20)3-4-15(11)31-16-7-14(22)17(6-13(16)21)33(29,30)27-19-26-24-9-32-19/h3-9H,1-2H3,(H,23,25)(H,26,27) | |
| InChI Key | BLKKLBLCBDZVRE-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 | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.64 | Computed by ADMETlab2.0 |
| logS | -5.27 | Computed by ADMETlab2.0 |
| logD | 2.17 | Computed by ADMETlab2.0 |