Basic Information
| VGSC-DB ID | NA0666 | |
|---|---|---|
| PubChem CID | 25204738 | |
| IUPAC Name | 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea | |
| Molecular Formula | C21H17Cl2N5O2 |
|
| Molecular Weight | 442.3g/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)c1NC(=O)NCc1ccc(-n2cccn2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H17Cl2N5O2/c1-13-19(20(27-30-13)18-16(22)4-2-5-17(18)23)26-21(29)24-12-14-6-8-15(9-7-14)28-11-3-10-25-28/h2-11H,12H2,1H3,(H2,24,26,29) | |
| InChI Key | ZIBODPJERIUPEU-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 | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 4.1 | Computed by ADMETlab2.0 |
| logS | -6.36 | Computed by ADMETlab2.0 |
| logD | 4.12 | Computed by ADMETlab2.0 |