[5-2-OXO-2-(2-OXO-2H-CHROMEN-3-YL)ETHYLTHIO)-1,3,4-OXADIAZOL-2-YL)METHYL 2-(2(2,6-DICHLOROPHENYLAMINO}PHENYL]ACETATE


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 ...


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

Structure


InChI Key	OVEUIJPOZKKSKX-UHFFFAOYSA-N
Smiles	Clc1cccc(Cl)c1Nc2ccccc2CC(=O)OCc3oc(SCC(=O)C4=Cc5ccccc5OC4=O)nn3
InChI	InChI=1S/C28H19Cl2N3O6S/c29-19-8-5-9-20(30)26(19)31-21-10-3-1-6-16(21)13-25(35)37-14-24-32-33-28(39-24)40-15-22(34)18-12-17-7-2-4-11-23(17)38-27(18)36/h1-12,31H,13-15H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H19Cl2N3O6S
Molecular Weight	596.44
AlogP	6.11
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	145.91
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
Acute Anti-inflammatory activity in Rattus norvegicus albino (rat) assessed as inhibition of carrageenan-induced paw edema at 200 mg/kg, po administered 1 hr after carrageenan challenge measured after 5 hr relative to control	Rattus norvegicus	26.3 %
Acute Anti-inflammatory activity inRattus norvegicus albino (rat) assessed as inhibition of carrageenan-induced paw edema at 200 mg/kg, po administered 1 hr after carrageenan challenge measured after 3 hr relative to control	Rattus norvegicus	37.5 %
Acute toxicity in po dosed Mus musculus albino (mouse) up to 24 hr	Mus musculus	200.0 mg kg-1
Acute toxicity in Mus musculus albino (mouse) assessed as alertness, touch response, and restlessness at 10 to 2000 mg/kg, po after 24 hr	Mus musculus	None
Acute toxicity in Mus musculus albino (mouse) assessed as mortality up to 2000 mg/kg, po after 24 hr	Mus musculus	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2236033
PubChem	76326145

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).