BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(4-NITROPHENYL)METHYLENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE

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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	KIYXIMJWIJGWFT-GGCFCEMTSA-N
Smiles	CCOP(=O)(OCC)S\C(=N\N=C\c1ccc(cc1)[N+](=O)[O-])\N2CCN(CC2)\C(=N\N=C\c3ccc(cc3)[N+](=O)[O-])\SP(=O)(OCC)OCC
InChI	InChI=1S/C28H38N8O10P2S2/c1-5-43-47(41,44-6-2)49-27(31-29-21-23-9-13-25(14-10-23)35(37)38)33-17-19-34(20-18-33)28(50-48(42,45-7-3)46-8-4)32-30-22-24-11-15-26(16-12-24)36(39)40/h9-16,21-22H,5-8,17-20H2,1-4H3/b29-21+,30-22+,31-27-,32-28+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H38N8O10P2S2
Molecular Weight	772.73
AlogP	5.39
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	20.0
Polar Surface Area	288.83
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	50.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Cochliobolus pallescens assessed as mycelial inhibition at 1000 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Cochliobolus pallescens	89.2 %
Fungicidal activity against Cochliobolus pallescens assessed as mycelial inhibition at 10 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Cochliobolus pallescens	35.6 %
Fungicidal activity against Cochliobolus pallescens assessed as mycelial inhibition at 100 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Cochliobolus pallescens	58.2 %
Fungicidal activity against Fusarium oxysporum assessed as mycelial inhibition at 1000 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Fusarium oxysporum	62.6 %
Fungicidal activity against Fusarium oxysporum assessed as mycelial inhibition at 100 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Fusarium oxysporum	40.2 %
Fungicidal activity against Glomerella tucumanensis assessed as mycelial inhibition at 1000 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Glomerella tucumanensis	65.2 %
Fungicidal activity against Fusarium oxysporum assessed as mycelial inhibition at 10 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Fusarium oxysporum	27.5 %
Fungicidal activity against Glomerella tucumanensis assessed as mycelial inhibition at 100 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Glomerella tucumanensis	40.8 %
Fungicidal activity against Glomerella tucumanensis assessed as mycelial inhibition at 10 ppm at 28 +/- 2 degC measured after 7 days by food poison technique	Glomerella tucumanensis	25.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252241
PubChem	76326374

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).