4-ALLYL-5-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]METHYL}-4H-1,2,4-TRIAZOLE-3(2H)-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	YFOUKUFASLDLBT-UHFFFAOYSA-N
Smiles	C=CCN1C(=S)NN=C1CSc2nnc(c3ccccc3)n2c4ccccc4
InChI	InChI=1S/C20H18N6S2/c1-2-13-25-17(21-23-19(25)27)14-28-20-24-22-18(15-9-5-3-6-10-15)26(20)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,23,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18N6S2
Molecular Weight	406.53
AlogP	4.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	115.73
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Micrococcus luteus ATCC 10240 assessed as growth inhibition after 18 hr by CLSI broth microdilution method	Micrococcus luteus	1000.0 ug.mL-1
Antibacterial activity against Bacillus cereus ATCC 10876 assessed as growth inhibition after 18 hr by CLSI broth microdilution method	Bacillus cereus ATCC 10876	1000.0 ug.mL-1
Antibacterial activity against Bacillus subtilis subsp. spizizenii ATCC 6633 assessed as growth inhibition after 18 hr by CLSI broth microdilution method	Bacillus subtilis subsp. spizizenii ATCC 6633	1000.0 ug.mL-1
Antibacterial activity against Staphylococcus epidermidis ATCC 12228 assessed as growth inhibition after 18 hr by CLSI broth microdilution method	Staphylococcus epidermidis ATCC 12228	1000.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 6538 assessed as growth inhibition after 18 hr by CLSI broth microdilution method	Staphylococcus aureus	1000.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition after 18 hr by CLSI broth microdilution method	Staphylococcus aureus	1000.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2297841
PubChem	1118742

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).