Basic Information
| VGSC-DB ID | NA5346 | |
|---|---|---|
| PubChem CID | 137637559 | |
| IUPAC Name | N-(3,4-difluorophenyl)-6-(trifluoromethoxy)-1H-pyrazolo[4,3-b]pyridin-3-amine | |
| Molecular Formula | C13H7F5N4O |
|
| Molecular Weight | 330.21g/mol | |
| IC50/EC50* (nM) | 8700 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H7F5N4O/c14-8-2-1-6(3-9(8)15)20-12-11-10(21-22-12)4-7(5-19-11)23-13(16,17)18/h1-5H,(H2,20,21,22) | |
| InChI Key | QGIXOJCLJSPCPO-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acsmedchemlett.7b00140 | |
| PMID | 28626530 | |
| Authors | Pryde, DC; Marron, BE; West, CW; Reister, S; Amato, G; Yoger, K; Antonio, B; Padilla, K; Cox, PJ; Turner, J; Warmus, JS; Swain, NA; Omoto, K; Mahoney, JH; Gerlach, AC | |
| Institution | Pfizer Inc | |
Calculated Properties
| Heavy Atom Count | 23 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 4.94 | Computed by ADMETlab2.0 |
| logS | -6.81 | Computed by ADMETlab2.0 |
| logD | 3.99 | Computed by ADMETlab2.0 |