2,4-DIOXOHEXAHYDRO-1,3,5-TRIAZINE

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Search structure


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	YTFXKURWTLWPKK-UHFFFAOYSA-N
Smiles	O=C1NCNC(=O)N1
InChI	InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C3H5N3O2
Molecular Weight	115.09
AlogP	-1.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	0.0
Polar Surface Area	70.22
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Assay Description	Organism	Bioactivity	Reference
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral growth at 500 ug/mL	Tobacco mosaic virus	50.0 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition effect at 500 ug/mL	Tobacco mosaic virus	50.0 %
Induction of systemic acquired resistance against Tobacco mosaic virus (TMV) in tobacco plants exposed to 500 ug/mL compound through irrigation based soil treatment followed by 7 days culture under green house conditions assessed as inhibition of viral growth in leaves infected with Tobacco mosaic virus (TMV) measured 72 hr post viral infection by half-leaf juice rubbing method	Tobacco mosaic virus	8.0 %
Induction of systemic acquired resistance against Tobacco mosaic virus (TMV) in tobacco plants exposed to 500 ug/mL compound through leaf spray followed by 7 days culture under green house conditions assessed as inhibition of viral growth in leaves infected with Tobacco mosaic virus (TMV) measured 72 hr post viral infection by half-leaf juice rubbing method	Tobacco mosaic virus	5.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves exposed to 500 ug/mL for 20 min assessed as inhibition of viral growth measured 72 hr post compound treatment compound by half-leaf juice rubbing method	Tobacco mosaic virus	42.0 %
Antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves exposed to 500 ug/mL for 20 min assessed as inhibition of viral growth measured 72 hr post compound treatment compound by half-leaf juice rubbing method	Tobacco mosaic virus	49.0 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition at 500 ug/mL	Tobacco mosaic virus	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL208992
PubChem	33674
SureChEMBL	SCHEMBL1411120
ZINC	ZINC01709410

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).