CHINOMETHIONAT


UNII	888OQA249R
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	FBQQHUGEACOBDN-UHFFFAOYSA-N
Smiles	Cc1ccc2nc3SC(=O)Sc3nc2c1
InChI	InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H6N2OS2
Molecular Weight	234.3
AlogP	4.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	93.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Resistant ratio, ratio of EC50 for Podosphaera fuliginea isolate N-2 to EC50 for Podosphaera fuliginea isolate K-7	Podosphaera fuliginea	2.6
Resistant ratio, ratio of EC50 for Podosphaera fuliginea isolate N-1 to EC50 for Podosphaera fuliginea isolate K-7	Podosphaera fuliginea	3.8
Resistant ratio, ratio of EC50 for Podosphaera fuliginea isolate S-2 to EC50 for Podosphaera fuliginea isolate K-7	Podosphaera fuliginea	3.9
Antifungal activity against Podosphaera fuliginea isolate K-7 in cucumber plants assessed as percentage of infected leaf area at 125 ppm treated 3 times at 7-day interval by foliar spray test	Podosphaera fuliginea	96.5 %
Antifungal activity against Podosphaera fuliginea isolate N-2 in cucumber plants assessed as percentage of infected leaf area at 125 ppm treated 3 times at 7-day interval by foliar spray test	Podosphaera fuliginea	94.9 %
Antifungal activity against Podosphaera fuliginea isolate N-1 in cucumber plants assessed as percentage of infected leaf area at 125 ppm treated 3 times at 7-day interval by foliar spray test	Podosphaera fuliginea	91.1 %
Antifungal activity against Podosphaera fuliginea isolate S-2 in cucumber plants assessed as percentage of infected leaf area at 125 ppm treated 3 times at 7-day interval by foliar spray test	Podosphaera fuliginea	91.3 %
Antifungal activity against Podosphaera fuliginea isolate K-7 in cucumber plants by leaf disc method	Podosphaera fuliginea	1.27 ppm
Antifungal activity against Podosphaera fuliginea isolate N-2 in cucumber plants by leaf disc method	Podosphaera fuliginea	3.35 ppm
Antifungal activity against Podosphaera fuliginea isolate N-1 in cucumber plants by leaf disc method	Podosphaera fuliginea	4.83 ppm
Antifungal activity against Podosphaera fuliginea isolate S-2 in cucumber plants by leaf disc method	Podosphaera fuliginea	4.95 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL1595865
FDA SRS	888OQA249R
PubChem	17109
SureChEMBL	SCHEMBL21205
ZINC	ZINC01590887

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).