Basic Information
| VGSC-DB ID | NA0057 | |
|---|---|---|
| PubChem CID | 4946 | |
| IUPAC Name | 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol | |
| Molecular Formula | C16H21NO2 |
|
| Molecular Weight | 259.34g/mol | |
| IC50/EC50* (nM) | 2100 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC(C)NCC(O)COc1cccc2ccccc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 | |
| InChI Key | AQHHHDLHHXJYJD-UHFFFAOYSA-N | |
| Article DOI | 10.1093/cvr/cvr044 | |
| PMID | 21300721 | |
| Authors | Mirams, GR; Cui, Y; Sher, A; Fink, M; Cooper, J; Heath, BM; McMahon, NC; Gavaghan, DJ; Noble, D | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 19 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.24 | Computed by ADMETlab2.0 |
| logS | -3.3 | Computed by ADMETlab2.0 |
| logD | 3.14 | Computed by ADMETlab2.0 |