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 |
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 |