Basic Information
| VGSC-DB ID | NA0115 | |
|---|---|---|
| PubChem CID | 193962 | |
| IUPAC Name | 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile | |
| Molecular Formula | C20H15BrN6O |
|
| Molecular Weight | 435.3g/mol | |
| IC50/EC50* (nM) | 3981072 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) | |
| InChI Key | PYGWGZALEOIKDF-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 | 28 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 4.7 | Computed by ADMETlab2.0 |
| logS | -7.23 | Computed by ADMETlab2.0 |
| logD | 3.72 | Computed by ADMETlab2.0 |