Basic Information
| VGSC-DB ID | NA2372 | |
|---|---|---|
| PubChem CID | 71716314 | |
| IUPAC Name | 4-[2-(2-aminopyridin-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C20H12ClF4N5O3S2 |
|
| Molecular Weight | 545.9g/mol | |
| IC50/EC50* (nM) | 0.800018 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H12ClF4N5O3S2/c21-13-7-17(35(31,32)30-19-28-9-29-34-19)14(22)8-16(13)33-15-2-1-11(20(23,24)25)6-12(15)10-3-4-27-18(26)5-10/h1-9H,(H2,26,27)(H,28,29,30) | |
| InChI Key | LDTZXLNGNKBBHV-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 | 35 | 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 | 6 | Computed by RDKit |
| logP | 4.32 | Computed by ADMETlab2.0 |
| logS | -5.21 | Computed by ADMETlab2.0 |
| logD | 2.03 | Computed by ADMETlab2.0 |