Basic Information
| VGSC-DB ID | NA2950 | |
|---|---|---|
| PubChem CID | 71719258 | |
| IUPAC Name | 4-[2-(3-amino-1H-pyrazol-5-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C18H12FN7O3S2 |
|
| Molecular Weight | 457.5g/mol | |
| IC50/EC50* (nM) | 300 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1cc(N)n[nH]1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H12FN7O3S2/c19-11-1-3-16(13(6-11)14-7-17(21)25-24-14)29-15-4-2-12(5-10(15)8-20)31(27,28)26-18-22-9-23-30-18/h1-7,9H,(H3,21,24,25)(H,22,23,26) | |
| InChI Key | BTBVTEXAFIYEEN-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 | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 2.27 | Computed by ADMETlab2.0 |
| logS | -4.47 | Computed by ADMETlab2.0 |
| logD | 1.09 | Computed by ADMETlab2.0 |