Basic Information
| VGSC-DB ID | NA2803 | |
|---|---|---|
| PubChem CID | 71718612 | |
| IUPAC Name | ethyl 1-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]pyrazole-4-carboxylate | |
| Molecular Formula | C22H17N5O5S2 |
|
| Molecular Weight | 495.5g/mol | |
| IC50/EC50* (nM) | 760 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCOC(=O)c1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H17N5O5S2/c1-2-31-21(28)16-13-25-27(14-16)17-3-5-18(6-4-17)32-20-8-7-19(11-15(20)12-23)34(29,30)26-22-24-9-10-33-22/h3-11,13-14H,2H2,1H3,(H,24,26) | |
| InChI Key | JNMALAZQLMESFR-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 | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 3.62 | Computed by ADMETlab2.0 |
| logS | -5.03 | Computed by ADMETlab2.0 |
| logD | 1.54 | Computed by ADMETlab2.0 |