Basic Information
| VGSC-DB ID | NA2739 | |
|---|---|---|
| PubChem CID | 71718113 | |
| IUPAC Name | 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C20H12F3N5O4S2 |
|
| Molecular Weight | 507.5g/mol | |
| IC50/EC50* (nM) | 11 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H12F3N5O4S2/c21-20(22,23)32-14-1-3-18(16(8-14)13-10-26-27-11-13)31-17-4-2-15(7-12(17)9-24)34(29,30)28-19-25-5-6-33-19/h1-8,10-11H,(H,25,28)(H,26,27) | |
| InChI Key | FOCVKVDDEFPIMQ-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 | 34 | 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 | 4.16 | Computed by ADMETlab2.0 |
| logS | -5.55 | Computed by ADMETlab2.0 |
| logD | 2.31 | Computed by ADMETlab2.0 |