N-TERT-BUTYL-2-CHLORO-N'-(4-CHLOROBENZOYL)-3,5-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 HSHWVVSKFFDUNQ-UHFFFAOYSA-N
Smiles Cc1cc(C)c(Cl)c(c1)C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C
InChI
InChI=1S/C20H22Cl2N2O2/c1-12-10-13(2)17(22)16(11-12)19(26)24(20(3,4)5)23-18(25)14-6-8-15(21)9-7-14/h6-11H,1-5H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22Cl2N2O2
Molecular Weight 393.31
AlogP 5.31
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
446.68 - - - -
Spodoptera littoralis
1071.52 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286443
PubChem 76316392
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