Basic Information
| VGSC-DB ID | NA3090 | |
|---|---|---|
| PubChem CID | 71719899 | |
| IUPAC Name | 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C18H10ClF4N5O3S2 |
|
| Molecular Weight | 519.9g/mol | |
| IC50/EC50* (nM) | 30 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H10ClF4N5O3S2/c19-12-4-16(33(29,30)28-17-27-26-8-32-17)13(20)5-15(12)31-14-2-1-10(18(21,22)23)3-11(14)9-6-24-25-7-9/h1-8H,(H,24,25)(H,27,28) | |
| InChI Key | GPFRENFANBEZGZ-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 | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.31 | Computed by ADMETlab2.0 |
| logS | -4.85 | Computed by ADMETlab2.0 |
| logD | 2.17 | Computed by ADMETlab2.0 |