(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(3,5-DIMETHOXYPHENYL)PROP-2-EN-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 DZYXJXRKNQRWEO-AATRIKPKSA-N
Smiles COc1cc(OC)cc(\C=C\C(=O)c2c(O)c(Br)c(OC)cc2OC)c1
InChI
InChI=1S/C19H19BrO6/c1-23-12-7-11(8-13(9-12)24-2)5-6-14(21)17-15(25-3)10-16(26-4)18(20)19(17)22/h5-10,22H,1-4H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19BrO6
Molecular Weight 423.25
AlogP 4.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 74.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 61.85
Enzyme Oxidoreductase
- - - - 57.23-78.42
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 65.92
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11400 - - 25-65.92
Ovis aries
- - - - 57.23-78.42

Cross References

Resources Reference
ChEMBL CHEMBL2236953
PubChem 76315308
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