PENCYCURON


UNII	GCH2G449HP
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	OGYFATSSENRIKG-UHFFFAOYSA-N
Smiles	Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
InChI	InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H21ClN2O
Molecular Weight	328.84
AlogP	4.8
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	32.34
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Antifungal activity against Rhizoctonia solani AG-4 assessed as inhibition of mycelial growth at 27 degC measured after 48 hr	Rhizoctonia solani	0.25 ppm
Antifungal activity against Rhizoctonia solani AG-4 assessed as inhibition of colony size at 0.25 ppm at 27 degC measured after 48 hr	Rhizoctonia solani	66.56 %
Antifungal activity against Rhizoctonia solani AG-4 assessed as inhibition of colony size at 2.5 ppm at 27 degC measured after 48 hr	Rhizoctonia solani	73.64 %
Antifungal activity against Rhizoctonia solani AG-4 assessed as inhibition of colony size at 25 ppm at 27 degC measured after 48 hr	Rhizoctonia solani	83.86 %
Antifungal activity against Rhizoctonia solani AG-4 assessed as inhibition of colony size at 250 ppm at 27 degC measured after 48 hr	Rhizoctonia solani	81.88 %
Fungicidal activity against Rhizoctonia solani assessed as level-4 black scurf infected potato Nicola progeny tubers using 25% active ingredient containing compound treated potato seeds under field trial conditions (Rvb = 59.7%)	Rhizoctonia solani	1.4 %
Fungicidal activity against Rhizoctonia solani assessed as level-3 black scurf infected potato Nicola progeny tubers using 25% active ingredient containing compound treated potato seeds under field trial conditions (Rvb = 22.4%)	Rhizoctonia solani	19.7 %
Fungicidal activity against Rhizoctonia solani assessed as level-2 black scurf infected potato Nicola progeny tubers using 25% active ingredient containing compound treated potato seeds under field trial conditions (Rvb = 17.9%)	Rhizoctonia solani	70.8 %
Fungicidal activity against Rhizoctonia solani assessed as level-1 black scurf infected potato Nicola progeny tubers using 25% active ingredient containing compound treated potato seeds under field trial conditions (Rvb = 0.0%)	Rhizoctonia solani	8.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229452
FDA SRS	GCH2G449HP
PubChem	91692
SureChEMBL	SCHEMBL22525
ZINC	ZINC00900699

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).