Basic Information
| VGSC-DB ID | NA2367 | |
|---|---|---|
| PubChem CID | 71716309 | |
| IUPAC Name | 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-chlorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C25H20ClN5O3S2 |
|
| Molecular Weight | 538.0g/mol | |
| IC50/EC50* (nM) | 1.6 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN2CCC2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H20ClN5O3S2/c26-20-5-7-24(22(13-20)18-4-1-3-17(11-18)15-31-9-2-10-31)34-23-8-6-21(12-19(23)14-27)36(32,33)30-25-28-16-29-35-25/h1,3-8,11-13,16H,2,9-10,15H2,(H,28,29,30) | |
| InChI Key | CHJONOAJXAYCSX-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 | 36 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 4.31 | Computed by ADMETlab2.0 |
| logS | -5.88 | Computed by ADMETlab2.0 |
| logD | 1.89 | Computed by ADMETlab2.0 |