DICLOCYMET


UNII	4JJB43RH3Z
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	YEJGPFZQLRMXOI-PKEIRNPWSA-N
Smiles	C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
InChI	InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H18Cl2N2O
Molecular Weight	313.22
AlogP	4.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	52.89
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Inhibition of Magnaporthe grisea scytalone dehydratase	Magnaporthe grisea	0.036 nM
Fungicidal activity against Magnaporthe grisea in rice plant assessed as rice blast disease measured as damage under greenhouse by foliar spray for 8 days compound treated before inoculation	Magnaporthe grisea	0.08 ppm
Fungicidal activity against Magnaporthe grisea in rice plant assessed as rice blast disease measured as damage under greenhouse at 25 ppm for 8 days by foliar spray compound treated before inoculation	Magnaporthe grisea	4.0 %
Fungicidal activity against Magnaporthe grisea in rice plant assessed as rice blast disease measured as damage under greenhouse at 6.3 ppm for 8 days by foliar spray compound treated before inoculation	Magnaporthe grisea	4.0 %
Fungicidal activity against Magnaporthe grisea in rice plant assessed as rice blast disease measured as damage under greenhouse at 1.6 ppm for 8 days by foliar spray compound treated before inoculation	Magnaporthe grisea	3.0 %
Fungicidal activity against Magnaporthe grisea in rice plant assessed as rice blast disease measured as damage under greenhouse at 0.4 ppm for 8 days by foliar spray compound treated before inoculation	Magnaporthe grisea	2.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251990
FDA SRS	4JJB43RH3Z
PubChem	11527333
SureChEMBL	SCHEMBL674273

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).