Basic Information
| VGSC-DB ID | NA5603 | |
|---|---|---|
| PubChem CID | 145963617 | |
| IUPAC Name | 3-chloro-5-[4-(5-cyclobutylsulfonyl-1H-1,2,4-triazol-3-yl)-2,5-difluorophenyl]-2-(2-methylpropoxy)pyridine | |
| Molecular Formula | C21H21ClF2N4O3S |
|
| Molecular Weight | 482.9g/mol | |
| IC50/EC50* (nM) | 310 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CC(C)COc1ncc(-c2cc(F)c(-c3n[nH]c(S(=O)(=O)C4CCC4)n3)cc2F)cc1Cl | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H21ClF2N4O3S/c1-11(2)10-31-20-16(22)6-12(9-25-20)14-7-18(24)15(8-17(14)23)19-26-21(28-27-19)32(29,30)13-4-3-5-13/h6-9,11,13H,3-5,10H2,1-2H3,(H,26,27,28) | |
| InChI Key | RBIUYLHWIPLFAR-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2018.04.035 | |
| PMID | 29709252 | |
| Authors | Boezio, AA; Andrews, K; Boezio, C; Chu-Moyer, M; Copeland, KW; DiMauro, EF; Foti, RS; Fremeau, RT; Gao, H; Geuns-Meyer, S; Graceffa, RF; Gunaydin, H; Huang, H; La, DS; Ligutti, J; Moyer, BD; Peterson, EA; Yu, V; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 5.52 | Computed by ADMETlab2.0 |
| logS | -5.28 | Computed by ADMETlab2.0 |
| logD | 3.73 | Computed by ADMETlab2.0 |