METSULFURON-METHYL


Molecule Category	Free-form
UNII	2589ET7417
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	RSMUVYRMZCOLBH-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
InChI	InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H15N5O6S
Molecular Weight	381.36
AlogP	1.05
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	157.84
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Inhibition of Stellaria media protoporphyinogen oxidase assessed as herbicidal activity at 0.3 g/ha measured after 14 days after treatment under greenhouse by time-course analysis	Stellaria media	90.0 %
Herbicidal activity against Veronica hederaefolia assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Veronica hederifolia	50.0 gAi/ha
Herbicidal activity against Viola arvensis assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Viola arvensis	5.0 gAi/ha
Herbicidal activity against Stellaria media assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Stellaria media	0.3 gAi/ha
Herbicidal activity against Tripleurospermum maritimum subsp. inodorum assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Tripleurospermum maritimum subsp. inodorum	0.3 gAi/ha
Herbicidal activity against Galium aparine assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Galium aparine	100.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL1229749
FDA SRS	2589ET7417
PDB	1MM
PubChem	52999
SureChEMBL	SCHEMBL21583
ZINC	ZINC01532069

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).