N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,3-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 RSLMFTSJRXSAOA-UHFFFAOYSA-N
Smiles Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2cccc(C)c2C)C(C)(C)C
InChI
InChI=1S/C22H28N2O2/c1-14-11-15(2)13-18(12-14)21(26)24(22(5,6)7)23-20(25)19-10-8-9-16(3)17(19)4/h8-13H,1-7H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N2O2
Molecular Weight 352.47
AlogP 4.95
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 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
10.96 - - - -
Spodoptera littoralis
16.22 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2228849
PubChem 15766635
SureChEMBL SCHEMBL8461192
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