N-TERT-BUTYL-3,5-DIMETHYL-N'-(4-METHYLBENZOYL)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 JVFOOYPQMZNPHZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
InChI
InChI=1S/C21H26N2O2/c1-14-7-9-17(10-8-14)19(24)22-23(21(4,5)6)20(25)18-12-15(2)11-16(3)13-18/h7-13H,1-6H3,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2O2
Molecular Weight 338.44
AlogP 4.47
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 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
12.02 - - - -
Drosophila melanogaster
11220.18 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286728
PubChem 10449813
SureChEMBL SCHEMBL5057049
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