ETHYL 2-(N-(DIPHENYLPHOSPHORYL)-P,P-DIPHENYLPHOSPHORIMIDOYLTHIO)PROPANOATE


Molecule Category	Free-form
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	PKPUASFDXQBZBM-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)SP(=NP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4
InChI	InChI=1S/C29H29NO3P2S/c1-3-33-29(31)24(2)36-35(27-20-12-6-13-21-27,28-22-14-7-15-23-28)30-34(32,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h4-24H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H29NO3P2S
Molecular Weight	533.56
AlogP	7.39
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	100.65
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity
Toxicity against Pseudoperonospora cubensis infected Cucumis sativus (cucumber) plants administered through preventive foliar spraying of compound at 25 to 100 ppm 1 day before fungal inoculation on cucumber plants measured 6 days after inoculation under greenhouse conditions	Cucumis sativus	None
Fungicidal activity against Pseudoperonospora cubensis administered through preventive foliar spraying of compound at 25 ppm 1 day before fungal inoculation on cucumber plants assessed as prevention of cucumber downy mildew measured 6 days after inoculation under greenhouse conditions	Pseudoperonospora cubensis	76.0 %
Fungicidal activity against Pseudoperonospora cubensis administered through preventive foliar spraying of compound at 100 ppm 1 day before fungal inoculation on cucumber plants assessed as prevention of cucumber downy mildew measured 6 days after inoculation under greenhouse conditions	Pseudoperonospora cubensis	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270452
PubChem	76326867

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).