Basic Information
| VGSC-DB ID | NA0110 | |
|---|---|---|
| PubChem CID | 154059 | |
| IUPAC Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate | |
| Molecular Formula | C23H26N2O2 |
|
| Molecular Weight | 362.5g/mol | |
| IC50/EC50* (nM) | 6310 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 | |
| InChI Key | FBOUYBDGKBSUES-VXKWHMMOSA-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 | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 4.31 | Computed by ADMETlab2.0 |
| logS | -3.91 | Computed by ADMETlab2.0 |
| logD | 3.78 | Computed by ADMETlab2.0 |