Basic Information
| VGSC-DB ID | NA4445 | |
|---|---|---|
| PubChem CID | 122194676 | |
| IUPAC Name | 1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-phenylpiperidine-4-carboxamide | |
| Molecular Formula | C22H25F3N2O3 |
|
| Molecular Weight | 422.4g/mol | |
| IC50/EC50* (nM) | 3400 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(Nc1ccccc1)C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H25F3N2O3/c23-22(24,25)17-6-8-20(9-7-17)30-15-19(28)14-27-12-10-16(11-13-27)21(29)26-18-4-2-1-3-5-18/h1-9,16,19,28H,10-15H2,(H,26,29) | |
| InChI Key | MQDHWFBAOKEPSN-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2015.09.005 | |
| PMID | 26358159 | |
| Authors | Suzuki, S; Kuroda, T; Kimoto, H; Domon, Y; Kubota, K; Kitano, Y; Yokoyama, T; Shimizugawa, A; Sugita, R; Koishi, R; Asano, D; Tamaki, K; Shinozuka, T; Kobayashi, H | |
| Institution | Daiichi Sankyo Co., Ltd | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 3.82 | Computed by ADMETlab2.0 |
| logS | -4.51 | Computed by ADMETlab2.0 |
| logD | 3.83 | Computed by ADMETlab2.0 |