(2E)-1-(2'-HYDROXY-3'-BROMO-4',6'-DIMETHOXYPHENYL)-3-(4-METHOXYPHENYL)-2-PROPEN-1-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ATIOPZIMMBXWPT-RMKNXTFCSA-N
Smiles COc1ccc(\C=C\C(=O)c2c(OC)cc(OC)c(Br)c2O)cc1
InChI
InChI=1S/C18H17BrO5/c1-22-12-7-4-11(5-8-12)6-9-13(20)16-14(23-2)10-15(24-3)17(19)18(16)21/h4-10,21H,1-3H3/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17BrO5
Molecular Weight 393.23
AlogP 4.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 64.99
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 52.91
Enzyme Oxidoreductase
- - - - 79.95-84.45
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 65.14
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7400 - - 38-65.14
Ovis aries
- - - - 79.95-84.45

Cross References

Resources Reference
ChEMBL CHEMBL504133
PubChem 5357220
ZINC ZINC04805177
CONTENTS