N-TERT-BUTYL-2-CHLORO-N'-(4-ETHYLBENZOYL)BENZOHYDRAZIDE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PYGCFNZDSHYQIS-UHFFFAOYSA-N
Smiles	CCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C
InChI	InChI=1S/C20H23ClN2O2/c1-5-14-10-12-15(13-11-14)18(24)22-23(20(2,3)4)19(25)16-8-6-7-9-17(16)21/h6-13H,5H2,1-4H3,(H,22,24)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H23ClN2O2
Molecular Weight	358.86
AlogP	4.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	49.41
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Ratio of EC50 for EcR in Drosophila melanogaster S2 cells to EC50 for EcR in Bombyx mori Bm5 cells	None	100.0
Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density	Drosophila melanogaster	218.78 nM
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay	Bombyx mori	5.75 nM
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells at 100 uM after 24 hr by luciferase reporter gene assay relative to 20-hydroxyecdysone	Drosophila melanogaster	71.0 %
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay	Drosophila melanogaster	15488.17 nM
1-Octanol-water partition coefficient, log P of the compound	None	3.59
Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting	Spodoptera frugiperda	12.88 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2286720

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).