FLUBENDIAMIDE

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Synonyms
Molecule Category Free-form
UNII GEV84ZI4K6
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 ZGNITFSDLCMLGI-UHFFFAOYSA-N
Smiles Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22F7IN2O4S
Molecular Weight 682.39
AlogP 5.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 100.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spodoptera litura
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Cross References

Resources Reference
ChEMBL CHEMBL563789
FDA SRS GEV84ZI4K6
PubChem 11193251
SureChEMBL SCHEMBL27362
CONTENTS