Basic Information
| NavDB ID | NA2074 | |
|---|---|---|
| PubChem CID | 71451076 | |
| ChEMBL ID | CHEMBL2147214 | |
| IUPAC Name | N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide | |
| Molecular Formula | C22H21F3N4O2 |
|
| Molecular Weight | 430.4 | |
| IC50/EC50* (nM) | 5012 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H21F3N4O2/c1-15-27-13-18(14-28-15)19-5-3-2-4-16(19)8-10-26-21(30)17-6-7-20(29-12-17)31-11-9-22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,30) | |
| InChI Key | XSDFMPFYIVEUAO-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 | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 3.30 | Computed by ADMETlab3.0 |
| logS | -4.60 | Computed by ADMETlab3.0 |
| logD | 3.29 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.63 | Computed by ADMETlab3.0 |
| pKa_basic | 4.16 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.02 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 96.04 | Computed by ADMETlab3.0 |
| T1/2 | 1.30 | Computed by ADMETlab3.0 |