Basic Information
| VGSC-DB ID | NA0054 | |
|---|---|---|
| PubChem CID | 4932 | |
| IUPAC Name | 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one | |
| Molecular Formula | C21H27NO3 |
|
| Molecular Weight | 341.4g/mol | |
| IC50/EC50* (nM) | 3300 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 | |
| InChI Key | JWHAUXFOSRPERK-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm2005546 | |
| PMID | 21955244 | |
| Authors | Lowes, DJ; Guiguemde, WA; Connelly, MC; Zhu, F; Sigal, MS; Clark, JA; Lemoff, AS; Derisi, JL; Wilson, EB; Guy, RK | |
| Institution | St. Jude Children's Research Hospital | |
Calculated Properties
| Heavy Atom Count | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| logP | 3.42 | Computed by ADMETlab2.0 |
| logS | -4.06 | Computed by ADMETlab2.0 |
| logD | 3.38 | Computed by ADMETlab2.0 |