4-(BENZOFURAN-2-YL)-2-(2-((1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE)HYDRAZINYL)THIAZOLE

/static/temp/default.svg

Search structure


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	USJYETASZDBXTD-WGARJPEWSA-N
Smiles	N(\N=C/c1cn(nc1c2cccs2)c3ccccc3)c4nc(cs4)c5oc6ccccc6c5
InChI	InChI=1S/C25H17N5OS2/c1-2-8-19(9-3-1)30-15-18(24(29-30)23-11-6-12-32-23)14-26-28-25-27-20(16-33-25)22-13-17-7-4-5-10-21(17)31-22/h1-16H,(H,27,28)/b26-14-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H17N5OS2
Molecular Weight	467.57
AlogP	7.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	124.71
Molecular species	NEUTRAL
Aromatic Rings	6.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity	Reference
Analgesic activity in Mus musculus Swiss albino (mouse) assessed as inhibition of acetic acid-induced writhing at 20 mg/kg, po administered 30 min before acetic acid challenge measured for 20 min after acetic acid injection by hot plate test	Mus musculus	None
Anti-inflammatory activity in Rattus norvegicus Sprague-Dawley (rat) assessed as inhibition of carrageenan-induced paw edema at 20 mg/kg, po administered 1 hr before carrageenan challenge and measured hourly for 4-hr post drug administration by mercury plethysmometer	Rattus norvegicus	None
Antioxidant activity assessed as as DPPH radical scavenging activity by spectrophotometry	None	25.0 ug.mL-1
Antimicrobial activity against Aspergillus niger after 24 hr by agar diffusion method	Aspergillus niger	None
Antimicrobial activity against Saccharomyces cerevisiae after 24 hr by agar diffusion method	Saccharomyces cerevisiae	None
Antimicrobial activity against Candida albicans NRRLY-477 after 24 hr by agar diffusion method	Candida albicans	None
Antimicrobial activity against Mycobacterium phlei after 24 hr by agar diffusion method	Mycobacterium phlei	None
Antimicrobial activity against Enterococcus faecalis ATCC 29212 after 24 hr by agar diffusion method	Enterococcus faecalis ATCC 29212	15.0 mm
Antimicrobial activity against Escherichia coli ATCC 25922 after 24 hr by agar diffusion method	Escherichia coli	None
Antimicrobial activity against Pseudomonas aeruginosa ATCC 29953 after 24 hr by agar diffusion method	Pseudomonas aeruginosa	14.0 mm
Antimicrobial activity against Klebsiella pneumoniae ATCC 13883 after 24 hr by agar diffusion method	Klebsiella pneumoniae	15.0 mm
Antimicrobial activity against Enterobacter cloacae ATCC 3047 after 24 hr by agar diffusion method	Enterobacter cloacae	15.0 mm
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhi after 24 hr by agar diffusion method	Salmonella enterica subsp. enterica serovar Typhi	None
Antimicrobial activity against Bacillus subtilis subsp. spizizenii ATCC 6633 after 24 hr by agar diffusion method	Bacillus subtilis subsp. spizizenii ATCC 6633	166.6 ug.mL-1		Antimicrobial activity against Bacillus subtilis subsp. spizizenii ATCC 6633 after 24 hr by agar diffusion method	Bacillus subtilis subsp. spizizenii ATCC 6633	23.0 mm
Antimicrobial activity against Staphylococcus aureus ATCC 29213 after 24 hr by agar diffusion method	Staphylococcus aureus	166.6 ug.mL-1		Antimicrobial activity against Staphylococcus aureus ATCC 29213 after 24 hr by agar diffusion method	Staphylococcus aureus	21.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2236615
PubChem	76329790

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).