Basic Information
| VGSC-DB ID | NA0094 | |
|---|---|---|
| PubChem CID | 71301 | |
| IUPAC Name | 1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol | |
| Molecular Formula | C22H25F2NO4 |
|
| Molecular Weight | 405.4g/mol | |
| IC50/EC50* (nM) | 6310 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 | |
| InChI Key | KOHIRBRYDXPAMZ-UHFFFAOYSA-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 | 29 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.6 | Computed by ADMETlab2.0 |
| logS | -3.92 | Computed by ADMETlab2.0 |
| logD | 3.54 | Computed by ADMETlab2.0 |