N'-(3-BROMOBENZOYL)-N-TERT-BUTYL-2-CHLOROBENZOHYDRAZIDE

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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 DIXZEXNHMDGSHS-UHFFFAOYSA-N
Smiles CC(C)(C)N(NC(=O)c1cccc(Br)c1)C(=O)c2ccccc2Cl
InChI
InChI=1S/C18H18BrClN2O2/c1-18(2,3)22(17(24)14-9-4-5-10-15(14)20)21-16(23)12-7-6-8-13(19)11-12/h4-11H,1-3H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18BrClN2O2
Molecular Weight 409.7
AlogP 4.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
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
190.55 - - - -
Drosophila melanogaster
13182.57 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286747
PubChem 76309181
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