Basic Information
| VGSC-DB ID | NA0304 | |
|---|---|---|
| PubChem CID | 10693732 | |
| IUPAC Name | N-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-2,2-diphenylacetamide | |
| Molecular Formula | C29H34N2O |
|
| Molecular Weight | 426.6g/mol | |
| IC50/EC50* (nM) | 1500 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | CC(CNC(=O)C(c1ccccc1)c1ccccc1)CN1CCC(c2ccccc2)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H34N2O/c1-23(22-31-19-17-25(18-20-31)24-11-5-2-6-12-24)21-30-29(32)28(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,23,25,28H,17-22H2,1H3,(H,30,32) | |
| InChI Key | KIZGDYANNHWFQI-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm950467y | |
| PMID | 8691482 | |
| Authors | Roufos, I; Hays, S; Schwarz, RD | |
| Institution | Warner-Lambert Company | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 5.22 | Computed by ADMETlab2.0 |
| logS | -4.4 | Computed by ADMETlab2.0 |
| logD | 4.36 | Computed by ADMETlab2.0 |