4-AMINO-2-[4-AMINO-5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE

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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	NRKNHBVSLOSHOR-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)N1N)c2ccc(cc2)c3nnc(S)n3N
InChI	InChI=1S/C11H12N8OS/c1-6-16-19(11(20)17(6)12)8-4-2-7(3-5-8)9-14-15-10(21)18(9)13/h2-5H,12-13H2,1H3,(H,15,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H12N8OS
Molecular Weight	304.33
AlogP	0.2
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	157.46
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Antimicrobial activity against Saccharomyces cerevisiae NICM 3312 assessed as growth inhibition by two fold serial dilution method	Saccharomyces cerevisiae	150.0 ug.mL-1
Antimicrobial activity against Candida albicans NICM 3100 assessed as growth inhibition by two-fold serial dilution method	Candida albicans	150.0 ug.mL-1
Antimicrobial activity against Aspergillus flavus NICM 524 assessed as growth inhibition by two fold serial dilution method	Aspergillus flavus	75.0 ug.mL-1
Antimicrobial activity against Aspergillus niger NICM 572 assessed as growth inhibition by two fold serial dilution method	Aspergillus niger	37.5 ug.mL-1
Antimicrobial activity against Rhizopus oryzae NICM 997 assessed as growth inhibition by two-fold serial dilution method	Rhizopus oryzae	18.75 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa NICM 2036 assessed as growth inhibition by two-fold serial dilution method	Pseudomonas aeruginosa	18.75 ug.mL-1
Antimicrobial activity against Escherichia coli NICM 2138 assessed as growth inhibition by two-fold serial dilution method	Escherichia coli	37.5 ug.mL-1
Antimicrobial activity against Staphylococcus epidermidis NICM 2493 assessed as growth inhibition by two fold serial dilution method	Staphylococcus epidermidis	75.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus NICM 2079 assessed as growth inhibition by two fold serial dilution method	Staphylococcus aureus	9.37 ug.mL-1
Antimicrobial activity against Bacillus subtilis NICM 2063 assessed as growth inhibition by two fold serial dilution method	Bacillus subtilis	18.75 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2299332
PubChem	76324286

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).