BENALAXYL

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Search structure


Molecule Category	Free-form
UNII	18TH6NY90J
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	CJPQIRJHIZUAQP-UHFFFAOYSA-N
Smiles	COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C
InChI	InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H23NO3
Molecular Weight	325.4
AlogP	4.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	46.61
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 0.5 ppm foliar application 24 hr after inoculation by curative manner	Pseudoperonospora cubensis	0.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 2 ppm foliar application 24 hr after inoculation by curative manner	Pseudoperonospora cubensis	10.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 7.8 ppm foliar application 24 hr after inoculation by curative manner	Pseudoperonospora cubensis	40.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 31.3 ppm foliar application 24 hr after inoculation by curative manner	Pseudoperonospora cubensis	80.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 125 ppm foliar application 24 hr after inoculation by curative manner	Pseudoperonospora cubensis	80.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 0.5 ppm foliar application 24 hr before inoculation onto the abaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	0.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 2 ppm foliar application 24 hr before inoculation onto the abaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	20.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 7.8 ppm foliar application 24 hr before inoculation onto the abaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	40.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 31.3 ppm foliar application 24 hr before inoculation onto the abaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	70.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 125 ppm foliar application 24 hr before inoculation onto the abaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	97.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 0.5 ppm foliar application 24 hr before inoculation onto the adaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	0.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 2 ppm foliar application 24 hr before inoculation onto the adaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	20.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 7.8 ppm foliar application 24 hr before inoculation onto the adaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	20.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 31.3 ppm foliar application 24 hr before inoculation onto the adaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	70.0 %
Fungicidal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew disease control at 125 ppm foliar application 24 hr before inoculation onto the adaxial(treated) surface of leaf by preventive manner	Pseudoperonospora cubensis	97.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 31.3 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	70.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 31.3 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	75.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	55.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286691
FDA SRS	18TH6NY90J
PubChem	51369
SureChEMBL	SCHEMBL21674

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).