Basic Information
| VGSC-DB ID | NA0283 | |
|---|---|---|
| PubChem CID | 10436754 | |
| IUPAC Name | 2,2-bis(4-bromophenyl)-N-[3-(2,6-dimethylpiperidin-1-yl)propyl]acetamide | |
| Molecular Formula | C24H30Br2N2O |
|
| Molecular Weight | 522.3g/mol | |
| IC50/EC50* (nM) | 5700 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | CC1CCCC(C)N1CCCNC(=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H30Br2N2O/c1-17-5-3-6-18(2)28(17)16-4-15-27-24(29)23(19-7-11-21(25)12-8-19)20-9-13-22(26)14-10-20/h7-14,17-18,23H,3-6,15-16H2,1-2H3,(H,27,29) | |
| InChI Key | UGOMNHAPORMLNW-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 | 29 | 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 | 5.21 | Computed by ADMETlab2.0 |
| logS | -3.93 | Computed by ADMETlab2.0 |
| logD | 4.34 | Computed by ADMETlab2.0 |