4-(4-NITROPHENYL)-2-[(4-CHLOROPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE


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	IVRWWMFAAQUKHK-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)c2csc(n2)c3ccccc3COc4ccc(Cl)cc4
InChI	InChI=1S/C22H15ClN2O3S/c23-17-7-11-19(12-8-17)28-13-16-3-1-2-4-20(16)22-24-21(14-29-22)15-5-9-18(10-6-15)25(26)27/h1-12,14H,13H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H15ClN2O3S
Molecular Weight	422.88
AlogP	6.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	96.18
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Antifungal activity against Aspergillus niger assessed as growth inhibition at 10 ug/disk	Aspergillus niger	18.0 mm
Antifungal activity against Candida albicans assessed as growth inhibition at 10 ug/disk	Candida albicans	20.0 mm
Antibacterial activity against Pseudomonas aeruginosa assessed as growth inhibition at 10 ug/disk	Pseudomonas aeruginosa	18.0 mm
Antibacterial activity against Escherichia coli assessed as growth inhibition at 10 ug/disk	Escherichia coli	22.0 mm
Antibacterial activity against Bacillus subtilis assessed as growth inhibition at 10 ug/disk	Bacillus subtilis	18.0 mm
Antibacterial activity against Staphylococcus aureus assessed as growth inhibition at 10 ug/disk	Staphylococcus aureus	22.0 mm
Anti-inflammatory activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of carrageenan-induced paw edema at 10 mg/kg, po relative to untreated control	Rattus norvegicus	67.12 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2283464
PubChem	76320034

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).