Basic Information
| VGSC-DB ID | NA0219 | |
|---|---|---|
| PubChem CID | 9950970 | |
| IUPAC Name | N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2,2-diphenylacetamide | |
| Molecular Formula | C24H32N2O |
|
| Molecular Weight | 364.5g/mol | |
| IC50/EC50* (nM) | 2700 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | CC1CCCC(C)N1CCCNC(=O)C(c1ccccc1)c1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H32N2O/c1-19-11-9-12-20(2)26(19)18-10-17-25-24(27)23(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,19-20,23H,9-12,17-18H2,1-2H3,(H,25,27) | |
| InChI Key | BPZBEIHSHWNWTE-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm00028a010 | |
| PMID | 8295214 | |
| Authors | Roufos, I; Hays, SJ; Dooley, DJ; Schwarz, RD; Campbell, GW; Probert, AW | |
| Institution | Warner-Lambert Company | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 3.76 | Computed by ADMETlab2.0 |
| logS | -2.6 | Computed by ADMETlab2.0 |
| logD | 3.77 | Computed by ADMETlab2.0 |