Basic Information
| VGSC-DB ID | NA1826 | |
|---|---|---|
| PubChem CID | 66813914 | |
| IUPAC Name | N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide | |
| Molecular Formula | C22H19F3N4O4 |
|
| Molecular Weight | 460.4g/mol | |
| IC50/EC50* (nM) | 6309.57 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H19F3N4O4/c1-31-21-27-9-14(10-28-21)16-3-2-4-18-17(16)7-15(11-32-18)29-20(30)13-5-6-19(26-8-13)33-12-22(23,24)25/h2-6,8-10,15H,7,11-12H2,1H3,(H,29,30)/t15-/m0/s1 | |
| InChI Key | BEZZRZYETXKPJS-HNNXBMFYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.06.105 | |
| PMID | 22832315 | |
| Authors | Kers, I; Csjernyik, G; Macsari, I; Nylof, M; Sandberg, L; Skogholm, K; Bueters, T; Eriksson, AB; Oerther, S; Lund, PE; Venyike, E; Nystrom, JE; Besidski, Y | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 33 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.6 | Computed by ADMETlab2.0 |
| logS | -4.68 | Computed by ADMETlab2.0 |
| logD | 3.16 | Computed by ADMETlab2.0 |