4-(BIPHENYL-4-YLMETHYLENEAMINO)-3-(4-(METHYLSULFONYL)BENZYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE

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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	OOPKUQIZULKYJG-LFVJCYFKSA-N
Smiles	CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\N=C\c3ccc(cc3)c4ccccc4)cc1
InChI	InChI=1S/C23H20N4O2S2/c1-31(28,29)21-13-9-17(10-14-21)15-22-25-26-23(30)27(22)24-16-18-7-11-20(12-8-18)19-5-3-2-4-6-19/h2-14,16H,15H2,1H3,(H,26,30)/b24-16+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H20N4O2S2
Molecular Weight	448.56
AlogP	4.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	114.6
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Candida albicans after 16 to 18 hr by serial dilution method	Candida albicans	6.25 ug.mL-1
Antibacterial activity against Bacillus cereus after 16 to 18 hr by serial dilution method	Bacillus cereus	6.25 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 16 to 18 hr by serial dilution method	Pseudomonas aeruginosa	6.25 ug.mL-1
Antibacterial activity against Staphylococcus aureus after 16 to 18 hr by serial dilution method	Staphylococcus aureus	6.25 ug.mL-1
Antibacterial activity against Escherichia coli after 16 to 18 hr by serial dilution method	Escherichia coli	3.13 ug.mL-1
Cytotoxicity against Homo sapiens (human) HeLa cells after 48 hr by MTT assay	Homo sapiens	50000.0 nM
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell death at 100 uM after 48 hr by MTT assay	Homo sapiens	69.54 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell death at 50 uM after 48 hr by MTT assay	Homo sapiens	61.56 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell death at 25 uM after 48 hr by MTT assay	Homo sapiens	37.32 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell death at 12.5 uM after 48 hr by MTT assay	Homo sapiens	30.44 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2297638
PubChem	76313241

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).