N-TERT-BUTYL-2-CHLORO-N'-(4-PENTYLBENZOYL)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 WDOUSRDVKPFXSK-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C
InChI
InChI=1S/C23H29ClN2O2/c1-5-6-7-10-17-13-15-18(16-14-17)21(27)25-26(23(2,3)4)22(28)19-11-8-9-12-20(19)24/h8-9,11-16H,5-7,10H2,1-4H3,(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29ClN2O2
Molecular Weight 400.94
AlogP 5.98
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
426.58 - - - -
Spodoptera littoralis
323.59 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286446
PubChem 76323738
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