Basic Information
| VGSC-DB ID | NA2128 | |
|---|---|---|
| PubChem CID | 71521280 | |
| IUPAC Name | 4-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)butan-1-amine | |
| Molecular Formula | C18H29FN2 |
|
| Molecular Weight | 292.4g/mol | |
| IC50/EC50* (nM) | 5900 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Fc1ccc(CCCCNCCCN2CCCCC2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H29FN2/c19-18-10-8-17(9-11-18)7-2-3-12-20-13-6-16-21-14-4-1-5-15-21/h8-11,20H,1-7,12-16H2 | |
| InChI Key | QJFRFNMLVHWXGJ-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmc.2018.04.003 | |
| PMID | 29673714 | |
| Authors | Dutta, S; Lopez Charcas, O; Tanner, S; Gradek, F; Driffort, V; Roger, S; Selander, K; Velu, SE; Brouillette, W | |
| Institution | University of Alabama at Birmingham | |
Calculated Properties
| Heavy Atom Count | 21 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 3.43 | Computed by ADMETlab2.0 |
| logS | -2.48 | Computed by ADMETlab2.0 |
| logD | 2.99 | Computed by ADMETlab2.0 |