MEPRONIL


UNII	QJK1MXY8DW
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	BCTQJXQXJVLSIG-UHFFFAOYSA-N
Smiles	CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1
InChI	InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H19NO2
Molecular Weight	269.34
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Resistant factor, ratio of EC50 for mepronil-resistant Rhizoctonia solani JSR3 to EC50 for mepronil-sensitive wild type Rhizoctonia solani JS7	Rhizoctonia solani	209.8
Resistant factor, ratio of EC50 for mepronil-resistant Rhizoctonia solani JSR2 to EC50 for mepronil-sensitive wild type Rhizoctonia solani JS7	Rhizoctonia solani	144.5
Resistant factor, ratio of EC50 for mepronil-resistant Rhizoctonia solani JSR1 to EC50 for mepronil-sensitive wild type Rhizoctonia solani JS7	Rhizoctonia solani	87.3
Resistant factor, ratio of EC50 for mepronil-resistant Rhizoctonia solani ZJR3 to EC50 for mepronil-sensitive wild type Rhizoctonia solani ZJ-1	Rhizoctonia solani	179.5
Resistant factor, ratio of EC50 for mepronil-resistant Rhizoctonia solani ZJR2 to EC50 for mepronil-sensitive wild type Rhizoctonia solani ZJ-1	Rhizoctonia solani	109.2
Resistant factor, ratio of EC50 for mepronil-resistant Rhizoctonia solani ZJR1 to EC50 for mepronil-sensitive wild type Rhizoctonia solani ZJ-1	Rhizoctonia solani	116.7
Antifungal activity against mepronil-resistant Rhizoctonia solani JSR3 after 2 days	Rhizoctonia solani	20.56 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani JSR2 after 2 days	Rhizoctonia solani	14.16 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani JSR1 after 2 days	Rhizoctonia solani	8.56 ug.mL-1
Antifungal activity against mepronil-sensitive wild type Rhizoctonia solani JS7 after 2 days	Rhizoctonia solani	0.098 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani ZJR2 after 2 days	Rhizoctonia solani	12.67 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani ZJR3 after 2 days	Rhizoctonia solani	20.82 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani ZJR1 after 2 days	Rhizoctonia solani	13.54 ug.mL-1
Antifungal activity against mepronil-sensitive wild type Rhizoctonia solani ZJ-1 after 2 days	Rhizoctonia solani	0.006 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1615095
FDA SRS	QJK1MXY8DW
PDB	MRN
PubChem	41632
SureChEMBL	SCHEMBL18447
ZINC	ZINC00105794

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).