Basic Information
| VGSC-DB ID | NA0089 | |
|---|---|---|
| PubChem CID | 60835 | |
| IUPAC Name | (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine | |
| Molecular Formula | C18H19NOS |
|
| Molecular Weight | 297.4g/mol | |
| IC50/EC50* (nM) | 7943 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | |
| InChI Key | ZEUITGRIYCTCEM-KRWDZBQOSA-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 | 21 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.43 | Computed by ADMETlab2.0 |
| logS | -4.77 | Computed by ADMETlab2.0 |
| logD | 3.68 | Computed by ADMETlab2.0 |