zatebradine   Click here for help

GtoPdb Ligand ID: 2358

Synonyms: UL-FS49
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 60.47
Molecular weight 456.26
XLogP 2.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(cc1OC)CCN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C
Isomeric SMILES COc1ccc(cc1OC)CCN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C
InChI InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
InChI Key KEDQCFRVSHYKLR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
International Nonproprietary Names Click here for help
INN number INN
6240 zatebradine
Synonyms Click here for help
UL-FS49
Database Links Click here for help
BindingDB Ligand 50326988
CAS Registry No. 85175-67-3 (source: Scifinder)
ChEMBL Ligand CHEMBL69679
GtoPdb PubChem SID 135651356
PubChem CID 65637
Search Google for chemical match using the InChIKey KEDQCFRVSHYKLR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KEDQCFRVSHYKLR
Search PubMed clinical trials zatebradine
Search PubMed titles zatebradine
Search PubMed titles/abstracts zatebradine
Search UniChem for chemical match using the InChIKey KEDQCFRVSHYKLR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KEDQCFRVSHYKLR