N-TERT-BUTYL-2-CHLORO-N'-(4-METHOXYBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE

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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 IHHGYIAMYMBJEN-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C
InChI
InChI=1S/C21H25ClN2O3/c1-13-11-14(2)18(22)17(12-13)20(26)24(21(3,4)5)23-19(25)15-7-9-16(27-6)10-8-15/h7-12H,1-6H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25ClN2O3
Molecular Weight 388.89
AlogP 4.63
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 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
1230.27 - - - -
Spodoptera littoralis
2041.74 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286440
PubChem 76312875
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