2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YL-3,4,5-TRIMETHOXYBENZOATE

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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	JMIZMHGHCSFLRS-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)Oc2nc(C)cc(n2)C(C)C
InChI	InChI=1S/C18H22N2O5/c1-10(2)13-7-11(3)19-18(20-13)25-17(21)12-8-14(22-4)16(24-6)15(9-12)23-5/h7-10H,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H22N2O5
Molecular Weight	346.38
AlogP	3.65
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	79.77
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Thanatephorus cucumeris at 50 ug/ml by poisoned food technique	Thanatephorus cucumeris	9.8 %
Antifungal activity against Sclerotinia sclerotiorum at 50 ug/ml by poisoned food technique	Sclerotinia sclerotiorum	66.7 %
Antifungal activity against Ceratobasidium cereale at 50 ug/ml by poisoned food technique	Ceratobasidium cereale	15.0 %
Antifungal activity against Rhizoctonia solani at 50 ug/ml by poisoned food technique	Rhizoctonia solani	63.5 %
Antifungal activity against Phytophthora infestans at 50 ug/ml by poisoned food technique	Phytophthora infestans	13.6 %
Antifungal activity against Macrophoma kuwatsukai at 50 ug/ml by poisoned food technique	Macrophoma	40.6 %
Antifungal activity against Fusarium fujikuroi at 50 ug/ml by poisoned food technique	Fusarium fujikuroi	20.0 %
Antifungal activity against Fusarium graminearum at 50 ug/ml by poisoned food technique	Fusarium graminearum	7.4 %
Antifungal activity against Mycosphaerella arachidis at 50 ug/ml by poisoned food technique	Mycosphaerella arachidis	6.7 %
Antifungal activity against Cochliobolus heterostrophus at 50 ug/ml by poisoned food technique	Cochliobolus heterostrophus	26.1 %
Antifungal activity against Botryotinia fuckeliana at 50 ug/ml by poisoned food technique	Botryotinia fuckeliana	14.8 %
Antifungal activity against Alternaria solani at 50 ug/ml by poisoned food technique	Alternaria solani	0.0 %
Antifungal activity against Alternaria mali at 50 ug/ml by poisoned food technique	Alternaria mali	28.6 %
Antifungal activity against Alternaria kikuchiana at 50 ug/ml by poisoned food technique	Alternaria kikuchiana	31.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269012
PubChem	76323189

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).