Basic Information
| VGSC-DB ID | NA2537 | |
|---|---|---|
| PubChem CID | 71717428 | |
| IUPAC Name | 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyridin-2-yl]phenoxy]benzenesulfonamide | |
| Molecular Formula | C22H13F3N4O3S2 |
|
| Molecular Weight | 502.5g/mol | |
| IC50/EC50* (nM) | 370 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)ccn2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H13F3N4O3S2/c23-22(24,25)16-7-8-27-19(12-16)14-1-3-17(4-2-14)32-20-6-5-18(11-15(20)13-26)34(30,31)29-21-28-9-10-33-21/h1-12H,(H,28,29) | |
| InChI Key | NSZRJRNFGPIZHF-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 | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.2 | Computed by ADMETlab2.0 |
| logS | -5.86 | Computed by ADMETlab2.0 |
| logD | 2.16 | Computed by ADMETlab2.0 |