Basic Information
| VGSC-DB ID | NA2068 | |
|---|---|---|
| PubChem CID | 71449284 | |
| IUPAC Name | N-[2-[2-methoxy-6-(2-methoxypyrimidin-5-yl)phenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide | |
| Molecular Formula | C23H23F3N4O4 |
|
| Molecular Weight | 476.4g/mol | |
| IC50/EC50* (nM) | 6310 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1ncc(-c2cccc(OC)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H23F3N4O4/c1-32-19-5-3-4-17(16-13-29-22(33-2)30-14-16)18(19)8-10-27-21(31)15-6-7-20(28-12-15)34-11-9-23(24,25)26/h3-7,12-14H,8-11H2,1-2H3,(H,27,31) | |
| InChI Key | NWLYBHCVXZLMIC-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 | 34 | 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 | 10 | Computed by RDKit |
| logP | 3.23 | Computed by ADMETlab2.0 |
| logS | -4.08 | Computed by ADMETlab2.0 |
| logD | 3.13 | Computed by ADMETlab2.0 |