Basic Information
| VGSC-DB ID | NA0148 | |
|---|---|---|
| PubChem CID | 941361 | |
| IUPAC Name | 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine | |
| Molecular Formula | C26H26F2N2 |
|
| Molecular Weight | 404.5g/mol | |
| IC50/EC50* (nM) | 490 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ | |
| InChI Key | SMANXXCATUTDDT-QPJJXVBHSA-N | |
| Article DOI | 10.1021/jm950467y | |
| PMID | 8691482 | |
| Authors | Roufos, I; Hays, S; Schwarz, RD | |
| Institution | Warner-Lambert Company | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.94 | Computed by ADMETlab2.0 |
| logS | -3.18 | Computed by ADMETlab2.0 |
| logD | 4.48 | Computed by ADMETlab2.0 |