2-{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC ACID METHYL ESTER


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	GWQFBVPYBJEXMC-HZHRSRAPSA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)n2c5ccccc5
InChI	InChI=1S/C28H27N7O3S2/c1-18-14-19(2)35-26(29-18)30-27(33-35)39-17-24-31-32-28(34(24)21-11-6-5-7-12-21)40-16-20-10-8-9-13-22(20)23(15-37-3)25(36)38-4/h5-15H,16-17H2,1-4H3/b23-15+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H27N7O3S2
Molecular Weight	573.69
AlogP	5.2
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	159.92
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
Antifungal activity against Colletotrichum gossypii assessed as inhibition rate at 50 ug/mL	Colletotrichum gossypii	17.0 %
Antifungal activity against Dothiorella gregaria assessed as inhibition rate at 50 ug/mL	Dothiorella gregaria	11.0 %
Antifungal activity against Fusarium graminearum assessed as inhibition rate at 50 ug/mL	Fusarium graminearum	36.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition rate at 50 ug/mL	Rhizoctonia solani	37.0 %
Antifungal activity against Botrytis cinereapers assessed as inhibition rate at 50 ug/mL	Botrytis	7.0 %
Antifungal activity against Fusarium oxysporum assessed as inhibition rate at 50 ug/mL	Fusarium oxysporum	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251341
PubChem	16127026

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).