Basic Information
| VGSC-DB ID | NA2088 | |
|---|---|---|
| PubChem CID | 71452907 | |
| IUPAC Name | N-[2-[3-(2-methoxypyrimidin-5-yl)pyridin-2-yl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide | |
| Molecular Formula | C21H20F3N5O3 |
|
| Molecular Weight | 447.4g/mol | |
| IC50/EC50* (nM) | <31623 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1ncc(-c2cccnc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H20F3N5O3/c1-31-20-28-12-15(13-29-20)16-3-2-8-25-17(16)6-9-26-19(30)14-4-5-18(27-11-14)32-10-7-21(22,23)24/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,26,30) | |
| InChI Key | KXPIWOKFJNDYEG-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.08.031 | |
| PMID | 22939696 | |
| Authors | Kers, I; Macsari, I; Csjernyik, G; Nylof, M; Skogholm, K; Sandberg, L; Minidis, A; Bueters, T; Malmborg, J; Eriksson, AB; Lund, PE; Venyike, E; Luo, L; Nystrom, JE; Besidski, Y | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 2.07 | Computed by ADMETlab2.0 |
| logS | -3.82 | Computed by ADMETlab2.0 |
| logD | 2.47 | Computed by ADMETlab2.0 |