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Search structure


UNII	W4934JAQ65
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	IYMLUHWAJFXAQP-UHFFFAOYSA-N
Smiles	Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(C)c3O
InChI	InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17N3O5S
Molecular Weight	363.39
AlogP	1.56
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	119.22
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against Amaranthus tuberculatus biotype MCR 16 assessed as visual injury at 18 g/ha applied as spray after 21 days under green house conditions relative to untreated control	Amaranthus tuberculatus	58.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 15 assessed as visual injury at 18 g/ha applied as spray after 21 days under green house conditions relative to untreated control	Amaranthus tuberculatus	42.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 12 assessed as visual injury at 18 g/ha applied as spray after 21 days under green house conditions relative to untreated control	Amaranthus tuberculatus	36.0 %
Herbicidal activity against Amaranthus tuberculatus biotype ACR assessed as visual injury at 18 g/ha applied as spray after 21 days under green house conditions relative to untreated control	Amaranthus tuberculatus	96.0 %
Herbicidal activity against Amaranthus tuberculatus biotype WCS assessed as visual injury at 18 g/ha applied as spray after 21 days under green house conditions relative to untreated control	Amaranthus tuberculatus	100.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 16 assessed as visual injury at 18 g/ha applied as spray after 14 days under green house conditions relative to untreated control	Amaranthus tuberculatus	64.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 15 assessed as visual injury at 18 g/ha applied as spray after 14 days under green house conditions relative to untreated control	Amaranthus tuberculatus	59.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 12 assessed as visual injury at 18 g/ha applied as spray after 14 days under green house conditions relative to untreated control	Amaranthus tuberculatus	42.0 %
Herbicidal activity against Amaranthus tuberculatus biotype ACR assessed as visual injury at 18 g/ha applied as spray after 14 days under green house conditions relative to untreated control	Amaranthus tuberculatus	93.0 %
Herbicidal activity against Amaranthus tuberculatus biotype WCS assessed as visual injury at 18 g/ha applied as spray after 14 days under green house conditions relative to untreated control	Amaranthus tuberculatus	96.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 16 assessed as visual injury at 18 g/ha applied as spray after 7 days under green house conditions relative to untreated control	Amaranthus tuberculatus	54.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 15 assessed as visual injury at 18 g/ha applied as spray after 7 days under green house conditions relative to untreated control	Amaranthus tuberculatus	52.0 %
Herbicidal activity against Amaranthus tuberculatus biotype MCR 12 assessed as visual injury at 18 g/ha applied as spray after 7 days under green house conditions relative to untreated control	Amaranthus tuberculatus	41.0 %
Herbicidal activity against Amaranthus tuberculatus biotype ACR assessed as visual injury at 18 g/ha applied as spray after 7 days under green house conditions relative to untreated control	Amaranthus tuberculatus	69.0 %
Herbicidal activity against Amaranthus tuberculatus biotype WCS assessed as visual injury at 18 g/ha applied as spray after 7 days under green house conditions relative to untreated control	Amaranthus tuberculatus	84.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272076
FDA SRS	W4934JAQ65
SureChEMBL	SCHEMBL116121
ZINC	ZINC34462216

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).