N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-NITROBENZAMIDE


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	KRZFGJFGEXQYPT-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3
InChI	InChI=1S/C15H9ClN4O3S/c16-10-7-5-9(6-8-10)14-18-19-15(24-14)17-13(21)11-3-1-2-4-12(11)20(22)23/h1-8H,(H,17,19,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H9ClN4O3S
Molecular Weight	360.77
AlogP	3.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	128.94
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Chilo suppressalis (rice stem borer) third-instar larvae assessed as mortality at pI50 after 5 days	Chilo suppressalis	0.0 %
Insecticidal activity against Chilo suppressalis (rice stem borer) third-instar larvae assessed as mortality after 5 days	Chilo suppressalis	4.6
Inhibition of chitin synthesis in 20-hydroxyecdysone-stimulated Chilo suppressalis (rice stem borer) larval integument assessed as inhibition of N-acetyl-{1-14C]-glucosamine at pI50 after 72 hr by liquid scintillation counting	Chilo suppressalis	0.0 %
Inhibition of chitin synthesis in 20-hydroxyecdysone-stimulated Chilo suppressalis (rice stem borer) larval integument assessed as inhibition of N-acetyl-{1-14C]-glucosamine after 72 hr by liquid scintillation counting	Chilo suppressalis	5011.87 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2289039
PubChem	4335556
ZINC	ZINC04072187

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).