1-(5-CHLORO-2-HYDROXYPHENYL)-3-(3,4-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 SEXLWJRBWGLPOV-ZZXKWVIFSA-N
Smiles COc1ccc(\C=C\C(=O)c2cc(Cl)ccc2O)cc1OC
InChI
InChI=1S/C17H15ClO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3/b6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15ClO4
Molecular Weight 318.75
AlogP 4.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 55.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 11800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 11800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297680
PubChem 5709228
SureChEMBL SCHEMBL5432805
ZINC ZINC04252510
CONTENTS