Basic Information
| VGSC-DB ID | NA0017 | |
|---|---|---|
| PubChem CID | 2995 | |
| IUPAC Name | 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine | |
| Molecular Formula | C18H22N2 |
|
| Molecular Weight | 266.4g/mol | |
| IC50/EC50* (nM) | 1520 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CNCCCN1c2ccccc2CCc2ccccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 | |
| InChI Key | HCYAFALTSJYZDH-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 | 20 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 4.35 | Computed by ADMETlab2.0 |
| logS | -4.26 | Computed by ADMETlab2.0 |
| logD | 3.38 | Computed by ADMETlab2.0 |