Basic Information
| VGSC-DB ID | NA0096 | |
|---|---|---|
| PubChem CID | 71329 | |
| IUPAC Name | N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide | |
| Molecular Formula | C19H27N3O5S2 |
|
| Molecular Weight | 441.6g/mol | |
| IC50/EC50* (nM) | 316228 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 | |
| InChI Key | IXTMWRCNAAVVAI-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 | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| logP | 1.2 | Computed by ADMETlab2.0 |
| logS | -3.01 | Computed by ADMETlab2.0 |
| logD | -0.2 | Computed by ADMETlab2.0 |