N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-3-ETHOXY-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 PWJQXNCIMVWGQX-UHFFFAOYSA-N
Smiles CCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChI
InChI=1S/C23H30N2O3/c1-8-28-20-11-9-10-19(17(20)4)21(26)24-25(23(5,6)7)22(27)18-13-15(2)12-16(3)14-18/h9-14H,8H2,1-7H3,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30N2O3
Molecular Weight 382.5
AlogP 4.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 58.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
52.48 - - - -
Drosophila melanogaster
12022.64 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286729
PubChem 9864771
SureChEMBL SCHEMBL8387380
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