Basic Information
| VGSC-DB ID | NA1260 | |
|---|---|---|
| PubChem CID | 46883508 | |
| IUPAC Name | 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide | |
| Molecular Formula | C27H27F3N2O |
|
| Molecular Weight | 452.5g/mol | |
| IC50/EC50* (nM) | >1000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C27H27F3N2O/c1-26(22-8-3-2-4-9-22)16-7-17-32(19-26)25(33)31-18-20-12-14-21(15-13-20)23-10-5-6-11-24(23)27(28,29)30/h2-6,8-15H,7,16-19H2,1H3,(H,31,33) | |
| InChI Key | JAJFLSQZGKSQFF-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2009.07.138 | |
| PMID | 19682899 | |
| Authors | Shen, HC; Ding, FX; Deng, Q; Xu, S; Chen, HS; Tong, X; Tong, V; Zhang, X; Chen, Y; Zhou, G; Pai, LY; Alonso-Galicia, M; Zhang, B; Roy, S; Tata, JR; Berger, JP; Colletti, SL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 33 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 1 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 5.56 | Computed by ADMETlab2.0 |
| logS | -6.41 | Computed by ADMETlab2.0 |
| logD | 4.52 | Computed by ADMETlab2.0 |