RS-TRANS-4-CHLORO-N-ISOBUTYL-N-(4-(METHYLSULFONYL)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 HZETXLZPTLZRRF-BJMVGYQFSA-N
Smiles CC(C)CN(Cc1ccc(cc1)S(=O)(=O)C)C(=O)\C=C\C(C)Cl
InChI
InChI=1S/C17H24ClNO3S/c1-13(2)11-19(17(20)10-5-14(3)18)12-15-6-8-16(9-7-15)23(4,21)22/h5-10,13-14H,11-12H2,1-4H3/b10-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24ClNO3S
Molecular Weight 357.9
AlogP 3.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 62.83
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa oryzicola
- 13182567.39 - - -
Gossypium hirsutum
- 63095.73 - - -
Pisum sativum
- - - - 5.8
Scenedesmus acutus
- 1412.54-85113.8 - - -
Zea mays
- 8709.64 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269172
PubChem 76315881
CONTENTS