Basic Information
| VGSC-DB ID | NA3909 | |
|---|---|---|
| PubChem CID | 118540795 | |
| IUPAC Name | 3-cyano-4-[2-[2-[(2-piperidin-4-ylethylamino)methyl]pyridin-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C35H32F3N7O3S2 |
|
| Molecular Weight | 719.8g/mol | |
| IC50/EC50* (nM) | <0.100000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Mouse | |
| UniProt Name | SCN9A_MOUSE | |
| UniProt ID | Q62205 | |
| SMILES | N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C35H32F3N7O3S2/c36-35(37,38)28-3-1-2-24(16-28)25-4-6-33(48-32-7-5-30(18-27(32)20-39)50(46,47)45-34-43-22-44-49-34)31(19-25)26-11-15-42-29(17-26)21-41-14-10-23-8-12-40-13-9-23/h1-7,11,15-19,22-23,40-41H,8-10,12-14,21H2,(H,43,44,45) | |
| InChI Key | WSPHMGORSRQULF-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2017.09.056 | |
| PMID | 29029933 | |
| Authors | Storer, RI; Pike, A; Swain, NA; Alexandrou, AJ; Bechle, BM; Blakemore, DC; Brown, AD; Castle, NA; Corbett, MS; Flanagan, NJ; Fengas, D; Johnson, MS; Jones, LH; Marron, BE; Payne, CE; Printzenhoff, D; Rawson, DJ; Rose, CR; Ryckmans, T; Sun, J; Theile, JW; Torella, R; Tseng, E; Warmus, JS | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 50 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 12 | Computed by RDKit |
| logP | 5.1 | Computed by ADMETlab2.0 |
| logS | -5.39 | Computed by ADMETlab2.0 |
| logD | 2.54 | Computed by ADMETlab2.0 |