METOSULAM


UNII	38SY84A64X
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	VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Smiles	COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl
InChI	InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H13Cl2N5O4S
Molecular Weight	418.26
AlogP	4.11
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	116.09
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Herbicidal activity against two to three-leaf stage ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) assessed as reduction in survival at 0.75 g/ha measured 3 weeks after compound treatment	Raphanus raphanistrum	95.0 %
Herbicidal activity against two to three-leaf stage ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant assessed as reduction in survival at 384 g/ha measured 3 weeks after compound treatment	Raphanus raphanistrum	10.0 %
Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish)	Raphanus raphanistrum	1.0 nM
Resistance index, ratio of I50 for ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant to I50 for ALS-herbicide-susceptible Raphanus raphanistrum (wild radish)	Raphanus raphanistrum	94500.0
Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish)	Raphanus raphanistrum	1.0 nM
Inhibition of ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant	Raphanus raphanistrum	94000.0 nM
Resistance index, ratio of GR50 for ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant to GR50 for ALS-herbicide-susceptible Raphanus raphanistrum (wild radish) WARR7	Raphanus raphanistrum	512.0
Herbicidal activity against two to three leaf stage ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) assessed as reduction in dry weight of above-ground biomass measured 3 weeks after compound treatment	Raphanus raphanistrum	0.75 g/ha
Herbicidal activity against two to three leaf stage ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant assessed as reduction in dry weight of above-ground biomass measured 3 weeks after compound treatment	Raphanus raphanistrum	384.0 g/ha
Resistance index, ratio of LD50 for ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant to LD50 for ALS-herbicide-susceptible Raphanus raphanistrum (wild radish) WARR7	Raphanus raphanistrum	512.0
Herbicidal activity against two to three leaf stage ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) assessed as reduction in survival measured 3 weeks after compound treatment	Raphanus raphanistrum	0.75 g/ha
Herbicidal activity against two to three leaf stage ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant assessed as reduction in survival measured 3 weeks after compound treatment	Raphanus raphanistrum	384.0 g/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2288020
FDA SRS	38SY84A64X
PubChem	86422
SureChEMBL	SCHEMBL55076

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).