N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-3-METHOXY-2-METHYLBENZOHYDRAZIDE

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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 PIEYNDWUOMEKNW-UHFFFAOYSA-N
Smiles COc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1C
InChI
InChI=1S/C20H23ClN2O3/c1-13-14(10-8-12-17(13)26-5)18(24)22-23(20(2,3)4)19(25)15-9-6-7-11-16(15)21/h6-12H,1-5H3,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23ClN2O3
Molecular Weight 374.86
AlogP 4.14
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 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
15.49 - - - -
Drosophila melanogaster
16595.87 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286723
PubChem 76334583
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