Basic Information
| VGSC-DB ID | NA0189 | |
|---|---|---|
| PubChem CID | 5324346 | |
| IUPAC Name | 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine | |
| Molecular Formula | C15H21F3N2O2 |
|
| Molecular Weight | 318.33g/mol | |
| IC50/EC50* (nM) | 39400 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ | |
| InChI Key | CJOFXWAVKWHTFT-XSFVSMFZSA-N | |
| Article DOI | 10.1093/cvr/cvr044 | |
| PMID | 21300721 | |
| Authors | Mirams, GR; Cui, Y; Sher, A; Fink, M; Cooper, J; Heath, BM; McMahon, NC; Gavaghan, DJ; Noble, D | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 22 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 3.23 | Computed by ADMETlab2.0 |
| logS | -3.72 | Computed by ADMETlab2.0 |
| logD | 3.14 | Computed by ADMETlab2.0 |