2-CHLORO-1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)ETHANONE


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	YZJQRGDINWLJNB-UHFFFAOYSA-N
Smiles	ClCC(=O)n1cc(c2ocnc2Cl)c3ccccc13
InChI	InChI=1S/C13H8Cl2N2O2/c14-5-11(18)17-6-9(12-13(15)16-7-19-12)8-3-1-2-4-10(8)17/h1-4,6-7H,5H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H8Cl2N2O2
Molecular Weight	295.12
AlogP	3.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	48.03
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Fusarium graminearum grown on compound supplemented artificial media assessed as control of disease or pathogen at 2 ppm measured after 5 to 14 days by artificial media assay	Fusarium graminearum	0.0 %
Fungicidal activity against Fusarium graminearum grown on compound supplemented artificial media assessed as control of disease or pathogen at 20 ppm measured after 5 to 14 days by artificial media assay	Fusarium graminearum	99.0 %
Fungicidal activity against Botryotinia fuckeliana grown on compound supplemented artificial media assessed as control of disease or pathogen at 2 ppm measured after 5 to 14 days by artificial media assay	Botryotinia fuckeliana	0.0 %
Fungicidal activity against Botryotinia fuckeliana grown on compound supplemented artificial media assessed as control of disease or pathogen at 20 ppm measured after 5 to 14 days by artificial media assay	Botryotinia fuckeliana	99.0 %
Fungicidal activity against Alternaria solani grown on compound supplemented artificial media assessed as control of disease or pathogen at 20 ppm measured after 5 to 14 days by artificial media assay	Alternaria solani	55.0 %
Fungicidal activity against Alternaria solani grown on compound supplemented artificial media assessed as control of disease or pathogen at 2 ppm measured after 5 to 14 days by artificial media assay	Alternaria solani	0.0 %
Fungicidal activity against Pythium dissimile grown on compound supplemented artificial media assessed as control of disease or pathogen at 2 ppm measured after 5 to 14 days by artificial media assay	Pythium dissimile	0.0 %
Fungicidal activity against Pythium dissimile grown on compound supplemented artificial media assessed as control of disease or pathogen at 20 ppm measured after 5 to 14 days by artificial media assay	Pythium dissimile	99.0 %
Fungicidal activity against Uromyces viciae-fabae infected compound pre-treated bean leaf pieces assessed as control of disease or pathogen at 100 ppm measured after 5 to 14 days by leaf-piece assay	Uromyces viciae-fabae	49.0 %
Fungicidal activity against Zymoseptoria tritici infected on compound pre-treated wheat leaf pieces assessed as control of disease or pathogen at 100 ppm measured after 5 to 14 days by leaf-piece assay	Zymoseptoria tritici	0.0 %
Fungicidal activity against Phytophthora infestans infected on compound pre-treated tomato leaf pieces assessed as control of disease or pathogen at 60 ppm measured after 5 to 14 days by leaf-piece assay	Phytophthora infestans	0.0 %
Fungicidal activity against Phytophthora infestans infected on compound pre-treated tomato leaf pieces assessed as control of disease or pathogen at 200 ppm measured after 5 to 14 days by leaf-piece assay	Phytophthora infestans	27.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252894
PubChem	60167033

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).