N-TERT-BUTYL-2-CHLORO-N'-(3-METHOXYBENZOYL)BENZOHYDRAZIDE

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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 QBTZIYVDZIURSE-UHFFFAOYSA-N
Smiles COc1cccc(c1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C
InChI
InChI=1S/C19H21ClN2O3/c1-19(2,3)22(18(24)15-10-5-6-11-16(15)20)21-17(23)13-8-7-9-14(12-13)25-4/h5-12H,1-4H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21ClN2O3
Molecular Weight 360.83
AlogP 3.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 58.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
52.48 - - - -
Drosophila melanogaster
72443.6 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286750
PubChem 76316421
CONTENTS