Basic Information
| VGSC-DB ID | NA2279 | |
|---|---|---|
| PubChem CID | 71716181 | |
| IUPAC Name | 3-cyano-4-[2-methyl-6-(4-propan-2-yloxyphenyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C25H22N4O4S2 |
|
| Molecular Weight | 506.6g/mol | |
| IC50/EC50* (nM) | 840 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cc1cccc(-c2ccc(OC(C)C)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H22N4O4S2/c1-16(2)32-20-9-7-18(8-10-20)22-6-4-5-17(3)24(22)33-23-12-11-21(13-19(23)14-26)35(30,31)29-25-27-15-28-34-25/h4-13,15-16H,1-3H3,(H,27,28,29) | |
| InChI Key | HJUIQTHPSBPPAI-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 | 35 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | 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 | 4.61 | Computed by ADMETlab2.0 |
| logS | -6.04 | Computed by ADMETlab2.0 |
| logD | 2.7 | Computed by ADMETlab2.0 |