RS-TRANS-4-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)BENZAMIDE

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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 JDEFLXKYDGBOQK-RUDMXATFSA-N
Smiles CC(C)CN(Cc1ccc(cc1)C(=O)N)C(=O)\C=C\C(C)Cl
InChI
InChI=1S/C17H23ClN2O2/c1-12(2)10-20(16(21)9-4-13(3)18)11-14-5-7-15(8-6-14)17(19)22/h4-9,12-13H,10-11H2,1-3H3,(H2,19,22)/b9-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23ClN2O2
Molecular Weight 322.83
AlogP 2.95
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 63.4
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa oryzicola
- 11481536.21 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269177
PubChem 76326775
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