RS-TRANS-4-CHLORO-N-ISOBUTYL-N-(4-(TRIFLUOROMETHYL)BENZYL)PENT-2-ENAMIDE

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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 OETSXDVCJFOIFH-RUDMXATFSA-N
Smiles CC(C)CN(Cc1ccc(cc1)C(F)(F)F)C(=O)\C=C\C(C)Cl
InChI
InChI=1S/C17H21ClF3NO/c1-12(2)10-22(16(23)9-4-13(3)18)11-14-5-7-15(8-6-14)17(19,20)21/h4-9,12-13H,10-11H2,1-3H3/b9-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21ClF3NO
Molecular Weight 347.8
AlogP 4.89
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa oryzicola
- 1380384.26 - - -
Gossypium hirsutum
- 1000-5011.87 - - -
Pisum sativum
- - - - 1.2
Scenedesmus acutus
- 416.87-48977.88 - - -
Zea mays
- 1348.96 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269169
PubChem 76334044
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