4-(2,2'-BITHIOPHEN-5-YL)BENZONITRILE

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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	BJELKYGNAJIRAK-UHFFFAOYSA-N
Smiles	N#Cc1ccc(cc1)c2ccc(s2)c3cccs3
InChI	InChI=1S/C15H9NS2/c16-10-11-3-5-12(6-4-11)13-7-8-15(18-13)14-2-1-9-17-14/h1-9H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H9NS2
Molecular Weight	267.37
AlogP	4.94
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	80.27
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Induction of Escherichia coli AB1157 DNA degradation after 1 hr by agarose gel electrophoresis	Escherichia coli	None
Induction of Bos taurus (bovine) serum albumin degradation after 1 hr by SDS-PAGE analysis	Bos taurus	None
Antioxidant activity assessed as SOD-like activity measuring inhibition of superoxide radical production at 50 ug after 30 min by NBT reduction assay	None	57.79 %
Antioxidant activity assessed as DPPH scavenging activity at 50 ug after 30 min by spectrophotometry	None	61.8 %
Antimicrobial activity against Saccharomyces cerevisiae after 24 hr by CLSI liquid dilution method	Saccharomyces cerevisiae	10.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus after 24 hr by CLSI liquid dilution method	Staphylococcus aureus	20.0 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa after 24 hr by CLSI liquid dilution method	Pseudomonas aeruginosa	10.0 ug.mL-1
Antimicrobial activity against Bacillus subtilis after 24 hr by CLSI liquid dilution method	Bacillus subtilis	20.0 ug.mL-1
Antimicrobial activity against Escherichia coli after 24 hr by CLSI liquid dilution method	Escherichia coli	15.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae at 100 ug after 24 hr by cup diffusion technique	Saccharomyces cerevisiae	13.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ug after 24 hr by cup diffusion technique	Staphylococcus aureus	9.0 mm
Antimicrobial activity against Pseudomonas aeruginosa after 24 hr by cup diffusion technique	Pseudomonas aeruginosa	12.0 mm
Antimicrobial activity against Bacillus subtilis at 100 ug after 24 hr by cup diffusion technique	Bacillus subtilis	12.0 mm
Antimicrobial activity against Escherichia coli at 100 ug after 24 hr by cup diffusion technique	Escherichia coli	10.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2259647
PubChem	23156964
SureChEMBL	SCHEMBL4344574

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).