N-TERT-BUTYL-2-CHLORO-N'-(4-CYANOBENZOYL)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	NUWZEFGBNQLRTH-UHFFFAOYSA-N
Smiles	CC(C)(C)N(NC(=O)c1ccc(cc1)C#N)C(=O)c2ccccc2Cl
InChI	InChI=1S/C19H18ClN3O2/c1-19(2,3)23(18(25)15-6-4-5-7-16(15)20)22-17(24)14-10-8-13(12-21)9-11-14/h4-11H,1-3H3,(H,22,24)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H18ClN3O2
Molecular Weight	355.82
AlogP	3.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	73.2
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 Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay	Bombyx mori	602.56 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	52.0 %
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay	Drosophila melanogaster	93325.43 nM
1-Octanol-water partition coefficient, log P of the compound	None	2.44
Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting	Spodoptera frugiperda	1819.7 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2286718
PubChem	76323763

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).