Basic Information
| VGSC-DB ID | NA5569 | |
|---|---|---|
| PubChem CID | 145961383 | |
| IUPAC Name | 3-chloro-5-[4-(5-cyclobutylsulfonyl-1H-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyphenyl]-2-(2-methylpropoxy)pyridine | |
| Molecular Formula | C22H24ClFN4O4S |
|
| Molecular Weight | 495.0g/mol | |
| IC50/EC50* (nM) | 1100 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1cc(-c2n[nH]c(S(=O)(=O)C3CCC3)n2)c(F)cc1-c1cnc(OCC(C)C)c(Cl)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H24ClFN4O4S/c1-12(2)11-32-21-17(23)7-13(10-25-21)15-8-18(24)16(9-19(15)31-3)20-26-22(28-27-20)33(29,30)14-5-4-6-14/h7-10,12,14H,4-6,11H2,1-3H3,(H,26,27,28) | |
| InChI Key | YQXKZWDOFHUTAF-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 | 33 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 5.21 | Computed by ADMETlab2.0 |
| logS | -5.06 | Computed by ADMETlab2.0 |
| logD | 3.63 | Computed by ADMETlab2.0 |