4-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-P-TOLYL-2H-1,3-THIAZETE

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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	ZTICLBINCVAKSL-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C2SC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5
InChI	InChI=1S/C24H19F2N3S/c1-15-10-12-17(13-11-15)23-27-24(30-23)29-21(22-18(25)8-5-9-19(22)26)14-20(28-29)16-6-3-2-4-7-16/h2-13,21,23H,14H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H19F2N3S
Molecular Weight	419.49
AlogP	6.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	53.26
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity	Reference
Anticancer activity against Homo sapiens (human) BGC823 cells assessed as inhibition of cell viability after 96 hr by MTT assay	Homo sapiens	3220.0 nM
Anticancer activity against Homo sapiens (human) A2780 cells assessed as inhibition of cell viability after 96 hr by MTT assay	Homo sapiens	5140.0 nM
Anticancer activity against Homo sapiens (human) MCF7 cells assessed as inhibition of cell viability after 96 hr by MTT assay	Homo sapiens	3230.0 nM
Anticancer activity against Homo sapiens (human) A549 cells assessed as inhibition of cell viability after 96 hr by MTT assay	Homo sapiens	4210.0 nM
Anticancer activity against Homo sapiens (human) HeLa cells assessed as inhibition of cell viability after 96 hr by MTT assay	Homo sapiens	6590.0 nM
Antimicrobial activity against Aspergillus niger ATCC 6275 assessed as growth inhibition after 24 hr by broth microdilution method	Aspergillus niger	62.5 ug.mL-1
Antimicrobial activity against Candida tropicalis ATCC 1369 assessed as growth inhibition after 24 hr by broth microdilution method	Candida tropicalis	125.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae ATCC 9763 assessed as growth inhibition after 24 hr by broth microdilution method	Saccharomyces cerevisiae	62.5 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa ATCC 10145 assessed as growth inhibition after 24 hr by broth microdilution method	Pseudomonas aeruginosa	4.0 ug.mL-1
Antimicrobial activity against Escherichia coli ATCC 10536 assessed as growth inhibition after 24 hr by broth microdilution method	Escherichia coli	8.0 ug.mL-1
Antimicrobial activity against Klebsiella pneumoniae ATCC 10031 assessed as growth inhibition after 24 hr by broth microdilution method	Klebsiella pneumoniae	4.0 ug.mL-1
Antimicrobial activity against Bacillus subtilis ATCC 60511 assessed as growth inhibition after 24 hr by broth microdilution method	Bacillus subtilis	16.0 ug.mL-1
Antimicrobial activity against Enterococcus faecalis ATCC 14506 assessed as growth inhibition after 24 hr by broth microdilution method	Enterococcus faecalis	8.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus ATCC 11632 assessed as growth inhibition after 24 hr by broth microdilution method	Staphylococcus aureus	16.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2296939
PubChem	76334881

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).