N-TERT-BUTYL-2-CHLORO-3,5-DIMETHYL-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 LJKDYBDUENVZQS-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C
InChI
InChI=1S/C25H33ClN2O2/c1-7-8-9-10-19-11-13-20(14-12-19)23(29)27-28(25(4,5)6)24(30)21-16-17(2)15-18(3)22(21)26/h11-16H,7-10H2,1-6H3,(H,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33ClN2O2
Molecular Weight 428.99
AlogP 6.96
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 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
1778.28 - - - -
Spodoptera littoralis
3548.13 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286442
PubChem 76320087
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