LK 204-545   

GtoPdb Ligand ID: 544

Synonyms: LK-204545
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 17
Topological polar surface area 145.1
Molecular weight 484.23
XLogP 1.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cc(OCCOCC2CC2)ccc1OCC(CNCCNC(=O)Nc1ccc(cc1)O)O
Isomeric SMILES N#Cc1cc(OCCOCC2CC2)ccc1OCC(CNCCNC(=O)Nc1ccc(cc1)O)O
InChI InChI=1S/C25H32N4O6/c26-14-19-13-23(34-12-11-33-16-18-1-2-18)7-8-24(19)35-17-22(31)15-27-9-10-28-25(32)29-20-3-5-21(30)6-4-20/h3-8,13,18,22,27,30-31H,1-2,9-12,15-17H2,(H2,28,29,32)
InChI Key VAWYRUMIUGPAEX-UHFFFAOYSA-N
References
1. Louis SN, Nero TL, Iakovidis D, Jackman GP, Louis WJ. (1999)
LK 204-545, a highly selective beta1-adrenoceptor antagonist at human beta-adrenoceptors.
Eur. J. Pharmacol., 367 (2-3): 431-5. [PMID:10079020]