(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(3-NITROPHENYL)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 WPEOSXIQWYNPEC-VOTSOKGWSA-N
Smiles COc1cc(OC)c(C(=O)\C=C\c2cccc(c2)[N+](=O)[O-])c(O)c1Br
InChI
InChI=1S/C17H14BrNO6/c1-24-13-9-14(25-2)16(18)17(21)15(13)12(20)7-6-10-4-3-5-11(8-10)19(22)23/h3-9,21H,1-2H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14BrNO6
Molecular Weight 408.2
AlogP 4.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 101.57
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 61.85
Enzyme Oxidoreductase
- - - - 68.47-76.41
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
- 10100 - - 31-65.92
Ovis aries
- - - - 68.47-76.41

Cross References

Resources Reference
ChEMBL CHEMBL2236952
PubChem 11418357
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