5-METHYL-2-(3-(METHYLTHIO)PROPIONYL)-3(2H)-ISOXAZOLONE


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	BDYGAPGDIHEDJP-UHFFFAOYSA-N
Smiles	CSCCC(=O)N1OC(=CC1=O)C
InChI	InChI=1S/C8H11NO3S/c1-6-5-8(11)9(12-6)7(10)3-4-13-2/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H11NO3S
Molecular Weight	201.24
AlogP	0.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	71.91
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Alternaria alternata APS-38 assessed as mycelial growth inhibition at 25 mg/L after 3 days	Alternaria alternata	64.0 %
Fungicidal activity against Gaeumannomyces graminis MAFF305168 assessed as mycelial growth inhibition at 25 mg/L after 1 day	Gaeumannomyces graminis	58.0 %
Fungicidal activity against Rhizoctonia solani ET0007 assessed as mycelial growth inhibition at 25 mg/L after 1 day	Rhizoctonia solani	62.0 %
Fungicidal activity against Microdochium nivale IFO-7432 assessed as mycelial growth inhibition at 25 mg/L after 3 days	Microdochium nivale	50.0 %
Fungicidal activity against Zymoseptoria tritici S3 assessed as mycelial growth inhibition at 25 mg/L after 14 days	Zymoseptoria tritici	67.0 %
Fungicidal activity against Rhynchosporium secalis IFO-5290 assessed as mycelial growth inhibition at 25 mg/L after 14 days	Rhynchosporium secalis	99.0 %
Fungicidal activity against Cercospora beticola Be-2-6 assessed as mycelial growth inhibition at 25 mg/L after 7 days	Cercospora beticola	92.0 %
Fungicidal activity against Fusarium graminearum H3 assessed as mycelial growth inhibition at 25 mg/L after 3 days	Fusarium graminearum	37.0 %
Fungicidal activity against Pyrenophora graminea IFO-7507 assessed as mycelial growth inhibition at 25 mg/L after 3 days	Pyrenophora graminea	76.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270270
PubChem	76312432

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).