Basic Information
| VGSC-DB ID | NA3008 | |
|---|---|---|
| PubChem CID | 71719333 | |
| IUPAC Name | 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C18H11Cl2N5O3S2 |
|
| Molecular Weight | 480.3g/mol | |
| IC50/EC50* (nM) | 5.1 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H11Cl2N5O3S2/c19-12-1-3-16(14(7-12)11-5-6-22-23-9-11)28-17-4-2-13(8-15(17)20)30(26,27)25-18-21-10-24-29-18/h1-10H,(H,21,24,25) | |
| InChI Key | UUJIQMYAHZDRAC-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 | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.49 | Computed by ADMETlab2.0 |
| logS | -4.72 | Computed by ADMETlab2.0 |
| logD | 1.71 | Computed by ADMETlab2.0 |