ZINC(II)(2,4-DIMETHOXYPHENYL)(1-ISOPROPYL-2,4-DIOXOPYRROLIDIN-3-YLIDENE)METHANOLATE

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Molecule Category Salt-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 YNQCUVZEMWETFN-PFTAMHQLSA-L
Smiles [Zn+2].COc1ccc(\C(=C\2/C(=O)CN(C(C)C)C2=O)\[O-])c(OC)c1.COc3ccc(\C(=C\4/C(=O)CN(C(C)C)C4=O)\[O-])c(OC)c3
InChI
InChI=1S/2C16H19NO5.Zn/c2*1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4;/h2*5-7,9,19H,8H2,1-4H3;/q;;+2/p-2/b2*15-14-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H36N2O10Zn
Molecular Weight 674.04
AlogP 1.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 76.07
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Digitaria sanguinalis
- - - - 15-100
Echinochloa crus-galli
- - - - 72-100

Cross References

Resources Reference
ChEMBL CHEMBL2252958
PubChem 54705509
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