Basic Information
| VGSC-DB ID | NA2152 | |
|---|---|---|
| PubChem CID | 71556801 | |
| IUPAC Name | (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyridin-2-yl]-2,3-dihydroxypropanamide | |
| Molecular Formula | C22H16F3N3O4 |
|
| Molecular Weight | 443.4g/mol | |
| IC50/EC50* (nM) | 244 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H16F3N3O4/c23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31/h1-10,19-20,29-30H,(H2,27,31)/t19-,20+/m0/s1 | |
| InChI Key | OHLPNPPUDGBLLM-VQTJNVASSA-N | |
| Article DOI | 10.1016/j.bmcl.2014.06.038 | |
| PMID | 25060923 | |
| Authors | Bagal, SK; Chapman, ML; Marron, BE; Prime, R; Storer, RI; Swain, NA | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 2.97 | Computed by ADMETlab2.0 |
| logS | -4.33 | Computed by ADMETlab2.0 |
| logD | 2.99 | Computed by ADMETlab2.0 |