2-ETHOXYETHYL 2-CYANO-3-((3-(2,4-DICHLOROPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE

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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 RHVKFRSKDMHGAI-JZJYNLBNSA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1onc(c1)c2ccc(Cl)cc2Cl)\C(C)C)\C#N
InChI
InChI=1S/C21H23Cl2N3O4/c1-4-28-7-8-29-21(27)17(11-24)20(13(2)3)25-12-15-10-19(26-30-15)16-6-5-14(22)9-18(16)23/h5-6,9-10,13,25H,4,7-8,12H2,1-3H3/b20-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23Cl2N3O4
Molecular Weight 452.33
AlogP 4.44
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 97.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 10.9-100
Brassica napus
- - - - 11.4-100
Digitaria sanguinalis
- - - - 18.1-63.3
Echinochloa crus-galli
- - - - 0-56.7

Cross References

Resources Reference
ChEMBL CHEMBL2227881
PubChem 45277800
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