RS-TRANS-4-CHLORO-N-(4-CYANOBENZYL)-N-ISOBUTYLPENT-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 BOVMTMZFXUMNPZ-RUDMXATFSA-N
Smiles CC(C)CN(Cc1ccc(cc1)C#N)C(=O)\C=C\C(C)Cl
InChI
InChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-4-14(3)18)12-16-7-5-15(10-19)6-8-16/h4-9,13-14H,11-12H2,1-3H3/b9-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21ClN2O
Molecular Weight 304.81
AlogP 3.83
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 44.1
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlorella salina
- 3162.28 - - -
Echinochloa oryzicola
- 131825.67 - - -
Gossypium hirsutum
- 158.49-63095.73 - - -
Pisum sativum
- - - - 4.6
Scenedesmus acutus
- 398.11-15135.61 - - -
Zea mays
- 602.56 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269168
PubChem 13121818
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