N'-TERT-BUTYL-N'-(2-CHLORO-3,5-DIMETHYLBENZOYL)-5-METHYLCHROMAN-6-CARBOHYDRAZIDE

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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 SPIZWORIBFYOLU-UHFFFAOYSA-N
Smiles Cc1cc(C)c(Cl)c(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2C)C(C)(C)C
InChI
InChI=1S/C24H29ClN2O3/c1-14-12-15(2)21(25)19(13-14)23(29)27(24(4,5)6)26-22(28)18-9-10-20-17(16(18)3)8-7-11-30-20/h9-10,12-13H,7-8,11H2,1-6H3,(H,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29ClN2O3
Molecular Weight 428.95
AlogP 5.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 58.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
33.11 - - - -
Spodoptera littoralis
67.61 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286444
PubChem 76309162
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