L6H21   

GtoPdb Ligand ID: 9027

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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+
InChI Key IECVLMVZGCYCSZ-FMIVXFBMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
Database Links
ChEMBL Ligand CHEMBL2013139
GtoPdb PubChem SID 315661112
PubChem CID 534637
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