N-TERT-BUTYL-2-CHLORO-N'-(2-CHLOROBENZOYL)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 XYKDBVSVTYPSCQ-UHFFFAOYSA-N
Smiles CC(C)(C)N(NC(=O)c1ccccc1Cl)C(=O)c2ccccc2Cl
InChI
InChI=1S/C18H18Cl2N2O2/c1-18(2,3)22(17(24)13-9-5-7-11-15(13)20)21-16(23)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18Cl2N2O2
Molecular Weight 365.25
AlogP 4.34
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
331.13 - - - -
Drosophila melanogaster
2570.4-104712.85 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286743
PubChem 15617803
SureChEMBL SCHEMBL9714292
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