5-((4-NITROPHENOXY)METHYL)-2-PHENYL-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE


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	NPEBXWTUPJVSLU-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4)cc1
InChI	InChI=1S/C17H11N5O4S/c23-22(24)12-6-8-13(9-7-12)25-10-14-18-16(27)19-17-21(14)20-15(26-17)11-4-2-1-3-5-11/h1-9H,10H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H11N5O4S
Molecular Weight	381.37
AlogP	4.52
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	136.69
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 10 ppm measured after 96 hr by agar dilution method	Bipolaris oryzae	41.5 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 100 ppm measured after 96 hr by agar dilution method	Bipolaris oryzae	56.2 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 1000 ppm measured after 96 hr by agar dilution method	Bipolaris oryzae	73.4 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 100 ppm measured after 96 hr by agar dilution method	Aspergillus niger	53.3 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 10 ppm measured after 96 hr by agar dilution method	Aspergillus niger	40.7 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 1000 ppm measured after 96 hr by agar dilution method	Aspergillus niger	71.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288733
PubChem	14690729

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).

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).