L6H21   Click here for help

GtoPdb Ligand ID: 9027

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Bnding affinity of L6H21 to MD-2 protein was analysed and effects on MAPK and NF-κB signalling were determined. Anti-inflammatory effects were evaluated in septic C57BL/6 mice. Results imply L6H21 has potential for treatment of sepsis and MD-2 (LY96) is an important therapeutic target for inflammatory disorders [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 44.76
Molecular weight 298.12
XLogP 3.33
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1)C(=O)C=Cc1cccc(c1OC)OC
Isomeric SMILES COc1ccc(cc1)C(=O)/C=C/c1cccc(c1OC)OC
InChI InChI=1S/C18H18O4/c1-20-15-10-7-13(8-11-15)16(19)12-9-14-5-4-6-17(21-2)18(14)22-3/h4-12H,1-3H3/b12-9+
1. Wang Y, Shan X, Chen G, Jiang L, Wang Z, Fang Q, Liu X, Wang J, Zhang Y, Wu W et al.. (2015)
MD-2 as the target of a novel small molecule, L6H21, in the attenuation of LPS-induced inflammatory response and sepsis.
Br J Pharmacol, 172 (17): 4391-405. [PMID:26076332]