N'-BENZOYL-N-TERT-BUTYL-2-ETHYLBENZOHYDRAZIDE

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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 ZTRFLUQOXMKABJ-UHFFFAOYSA-N
Smiles CCc1ccccc1C(=O)N(NC(=O)c2ccccc2)C(C)(C)C
InChI
InChI=1S/C20H24N2O2/c1-5-15-11-9-10-14-17(15)19(24)22(20(2,3)4)21-18(23)16-12-7-6-8-13-16/h6-14H,5H2,1-4H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N2O2
Molecular Weight 324.42
AlogP 3.95
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
588.84 - - - -
Drosophila melanogaster
97723.72 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286741
SureChEMBL SCHEMBL9826267
CONTENTS