4-(O-METHOXYPHENYL)-2-AMINOTHIAZOLE


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	DVVAVWNGAFFCNW-UHFFFAOYSA-N
Smiles	COc1ccccc1c2csc(N)n2
InChI	InChI=1S/C10H10N2OS/c1-13-9-5-3-2-4-7(9)8-6-14-10(11)12-8/h2-6H,1H3,(H2,11,12)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H10N2OS
Molecular Weight	206.26
AlogP	2.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	76.38
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Bactericidal activity against Pseudomonas aeruginosa PAO1 after 18 hr by crystal violet staining method	Pseudomonas aeruginosa PAO1	None
Antiquorum-sensing activity against Pseudomonas aeruginosa PAO1 cells assessed as decrease in biofilm formation at 25 to 100 ug/ml after 18 hr by crystal violet staining method	Pseudomonas aeruginosa PAO1	None
Antiquorum-sensing activity against Pseudomonas aeruginosa PAO1 cells assessed as scattered cells at 25 ug/ml after 18 hr by scanning electron microscopic analysis	Pseudomonas aeruginosa PAO1	None
Induction of ROS production in Bacillus subtilis NCIM 2063 assessed as morphological changes at MIC50 concentration after 3 hr by scanning electron microscopic analysis	Bacillus subtilis	None
Induction of ROS production in Bacillus subtilis NCIM 2063 at MIC50 concentration after 3 hr by DCFH-DA-based fluorimetric analysis	Bacillus subtilis	None
Antibacterial activity against Escherichia coli NCIM 2931 incubated for 12 hr followed by subculturing measured after 24 hr by colony counting method	Escherichia coli	500.0 ug ml-1
Antibacterial activity against Bacillus subtilis NCIM 2063 incubated for 12 hr followed by subculturing measured after 24 hr by colony counting method	Bacillus subtilis	250.0 ug ml-1
Antibacterial activity against Escherichia coli NCIM 2931 after 12 hr by resazurin reduction assay	Escherichia coli	500.0 ug.mL-1
Antibacterial activity against Bacillus subtilis NCIM 2063 after 12 hr by resazurin reduction assay	Bacillus subtilis	250.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2297470
PubChem	735252
SureChEMBL	SCHEMBL234658
ZINC	ZINC00151418

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).