Basic Information
| VGSC-DB ID | NA1917 | |
|---|---|---|
| PubChem CID | 70683184 | |
| IUPAC Name | 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole | |
| Molecular Formula | C23H21F4N5OS |
|
| Molecular Weight | 491.5g/mol | |
| IC50/EC50* (nM) | 40 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cccc1C(F)(F)F | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H21F4N5OS/c24-20-15(2-1-3-19(20)23(25,26)27)10-32-9-6-18-21(32)28-13-29-22(18)33-17-4-7-31(8-5-17)11-16-12-34-14-30-16/h1-3,6,9,12-14,17H,4-5,7-8,10-11H2 | |
| InChI Key | HAYGNNHVUSBUBN-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.01.015 | |
| PMID | 22318156 | |
| Authors | Chakka, N; Bregman, H; Du, B; Nguyen, HN; Buchanan, JL; Feric, E; Ligutti, J; Liu, D; McDermott, JS; Zou, A; McDonough, SI; Dimauro, EF | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 34 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.41 | Computed by ADMETlab2.0 |
| logS | -4.69 | Computed by ADMETlab2.0 |
| logD | 4.38 | Computed by ADMETlab2.0 |