4-AMINO-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2,4-DIHYDRO-1,2,4-TRIAZOLE-3-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	AHJXUELBTZJRGM-UHFFFAOYSA-N
Smiles	Cc1ccc(C)n1c2ccc(cc2)C3=NNC(=S)N3N
InChI	InChI=1S/C14H15N5S/c1-9-3-4-10(2)18(9)12-7-5-11(6-8-12)13-16-17-14(20)19(13)15/h3-8H,15H2,1-2H3,(H,17,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H15N5S
Molecular Weight	285.37
AlogP	2.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	90.67
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Staphylococcus aureus after 18 hr by broth microdilution technique	Staphylococcus aureus	16.0 ug.mL-1
Antibacterial activity against Enterococcus faecalis after 18 hr by broth microdilution technique	Enterococcus faecalis	16.0 ug.mL-1
Antibacterial activity against Bacillus subtilis after 18 hr by broth microdilution technique	Bacillus subtilis	31.25 ug.mL-1
Antibacterial activity against Klebsiella pneumoniae after 18 hr by broth microdilution technique	Klebsiella pneumoniae	500.0 ug.mL-1
Antibacterial activity against Escherichia coli after 18 hr by broth microdilution technique	Escherichia coli	500.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 18 hr by broth microdilution technique	Pseudomonas aeruginosa	500.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae after 18 hr by broth microdilution technique	Saccharomyces cerevisiae	4.0 ug.mL-1
Antifungal activity against Candida tropicalis after 18 hr by broth microdilution technique	Candida tropicalis	2.0 ug.mL-1
Antifungal activity against Aspergillus niger after 18 hr by broth microdilution technique	Aspergillus niger	4.0 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 21 days by broth dilution method	Mycobacterium tuberculosis H37Rv	4.0 ug.mL-1
Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells after 72 hr by MTT assay	Chlorocebus aethiops	160100.0 nM
Cytotoxicity against Homo sapiens (human) A549 cells after 72 hr by MTT assay	Homo sapiens	170000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2281719
PubChem	76334349

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).