Basic Information
| VGSC-DB ID | NA1485 | |
|---|---|---|
| PubChem CID | 53307604 | |
| IUPAC Name | 2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]acetamide | |
| Molecular Formula | C20H16Cl2F3N3O3 |
|
| Molecular Weight | 474.3g/mol | |
| IC50/EC50* (nM) | >33113.11 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H16Cl2F3N3O3/c1-11-13(19(28-31-11)18-14(21)3-2-4-15(18)22)7-16(29)26-8-12-5-6-17(27-9-12)30-10-20(23,24)25/h2-6,9H,7-8,10H2,1H3,(H,26,29) | |
| InChI Key | SOEIDCOJJGHLKZ-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2011.05.041 | |
| PMID | 21641215 | |
| Authors | Macsari, I; Sandberg, L; Besidski, Y; Gravenfors, Y; Ginman, T; Bylund, J; Bueters, T; Eriksson, AB; Lund, PE; Venyike, E; Arvidsson, PI | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.14 | Computed by ADMETlab2.0 |
| logS | -5.11 | Computed by ADMETlab2.0 |
| logD | 3.69 | Computed by ADMETlab2.0 |