Basic Information
| VGSC-DB ID | NA0196 | |
|---|---|---|
| PubChem CID | 6337614 | |
| IUPAC Name | (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one | |
| Molecular Formula | C19H24N2O |
|
| Molecular Weight | 296.4g/mol | |
| IC50/EC50* (nM) | 19953 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 | |
| InChI Key | CPZBLNMUGSZIPR-NVXWUHKLSA-N | |
| Article DOI | 10.1016/j.vascn.2014.07.002 | |
| PMID | 25087753 | |
| Authors | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 22 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| logP | 3.18 | Computed by ADMETlab2.0 |
| logS | -2.61 | Computed by ADMETlab2.0 |
| logD | 2.43 | Computed by ADMETlab2.0 |