(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(NAPHTHALEN-2-YL)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 FCBPQHUMAGEXGX-SOFGYWHQSA-N
Smiles Oc1ccoc1C(=O)\C=C\c2ccc3ccccc3c2
InChI
InChI=1S/C17H12O3/c18-15(17-16(19)9-10-20-17)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-11,19H/b8-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O3
Molecular Weight 264.28
AlogP 3.76
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus tricolor
- - - - 37.5-90.6
Brassica rapa subsp. oleifera
- - - - 52.4-72.9
Cucumis sativus
- - - - 41.3-44
Dinebra chinensis
- - - - -7.4-55.9
Triticum aestivum
- - - - 27.1-45.4

Cross References

Resources Reference
ChEMBL CHEMBL2286456
PubChem 46944657
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