Basic Information
| VGSC-DB ID | NA0136 | |
|---|---|---|
| PubChem CID | 644241 | |
| IUPAC Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide | |
| Molecular Formula | C28H22F3N7O |
|
| Molecular Weight | 529.5g/mol | |
| IC50/EC50* (nM) | 1000000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) | |
| InChI Key | HHZIURLSWUIHRB-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.vascn.2014.07.002 | |
| PMID | 25087753 | |
| Authors | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 39 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 5.3 | Computed by ADMETlab2.0 |
| logS | -5.07 | Computed by ADMETlab2.0 |
| logD | 3.79 | Computed by ADMETlab2.0 |