Basic Information
| VGSC-DB ID | NA0085 | |
|---|---|---|
| PubChem CID | 60663 | |
| IUPAC Name | [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate | |
| Molecular Formula | C29H38FN3O3 |
|
| Molecular Weight | 495.6g/mol | |
| IC50/EC50* (nM) | 500 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 | |
| InChI Key | HBNPJJILLOYFJU-VMPREFPWSA-N | |
| Article DOI | 10.1021/acs.jmedchem.7b01236 | |
| PMID | 29116786 | |
| Authors | Bezençon, O; Heidmann, B; Siegrist, R; Stamm, S; Richard, S; Pozzi, D; Corminboeuf, O; Roch, C; Kessler, M; Ertel, EA; Reymond, I; Pfeifer, T; de Kanter, R; Toeroek-Schafroth, M; Moccia, LG; Mawet, J; Moon, R; Rey, M; Capeleto, B; Fournier, E | |
| Institution | Idorsia Pharmaceuticals Ltd. | |
Calculated Properties
| Heavy Atom Count | 36 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| logP | 4.64 | Computed by ADMETlab2.0 |
| logS | -4.62 | Computed by ADMETlab2.0 |
| logD | 3.69 | Computed by ADMETlab2.0 |