1-CYCLOPROPYL-3-(HYDROXY(3-PHENOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE

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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 UJHRRYBDHLEMME-HNENSFHCSA-N
Smiles O\C(=C/1\C(=O)CN(C2CC2)C1=O)\c3cccc(Oc4ccccc4)c3
InChI
InChI=1S/C20H17NO4/c22-17-12-21(14-9-10-14)20(24)18(17)19(23)13-5-4-8-16(11-13)25-15-6-2-1-3-7-15/h1-8,11,14,23H,9-10,12H2/b19-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17NO4
Molecular Weight 335.35
AlogP 2.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 66.84
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-9
Brassica rapa subsp. oleifera
- - - - 0-80
Digitaria sanguinalis
- - - - 0-10
Echinochloa crus-galli
- - - - 0-66

Cross References

Resources Reference
ChEMBL CHEMBL2253125
PubChem 54678868
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