Basic Information
| NavDB ID | NA2095 | |
|---|---|---|
| PubChem CID | 71454679 | |
| ChEMBL ID | CHEMBL2147314 | |
| IUPAC Name | N-[2-[3-(2-methoxypyrimidin-5-yl)pyridin-2-yl]propyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide | |
| Molecular Formula | C22H22F3N5O3 |
|
| Molecular Weight | 461.4 | |
| IC50/EC50* (nM) | <10000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1ncc(-c2cccnc2C(C)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H22F3N5O3/c1-14(19-17(4-3-8-26-19)16-12-29-21(32-2)30-13-16)10-28-20(31)15-5-6-18(27-11-15)33-9-7-22(23,24)25/h3-6,8,11-14H,7,9-10H2,1-2H3,(H,28,31) | |
| InChI Key | PUEMFOUUPWVBNC-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 | 33 | 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 | 2.99 | Computed by ADMETlab3.0 |
| logS | -4.22 | Computed by ADMETlab3.0 |
| logD | 2.99 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.70 | Computed by ADMETlab3.0 |
| pKa_basic | 4.45 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.02 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 97.15 | Computed by ADMETlab3.0 |
| T1/2 | 1.12 | Computed by ADMETlab3.0 |