2,2-DIMETHYL-PROPIONIC ACID 3,9-DIOXO-8-(2,4,6-TRIMETHYL-PHENYL)-2,3,4,5-TETRAHYDRO-1H,9H-3LAMBDA(4)-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPIN-7-YL ESTER


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	JNMBWJLLJPGGSH-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)N3CC[S+]([O-])CCN3C2=O)c(C)c1
InChI	InChI=1S/C21H28N2O4S/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-7-9-28(26)10-8-23(22)19(17)27-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H28N2O4S
Molecular Weight	404.52
AlogP	3.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	86.13
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 500 g a.i./ha after 21 days	Setaria faberi	40.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 2000 g a.i./ha after 21 days	Setaria faberi	80.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 500 g a.i./ha after 21 days	Lolium perenne	20.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 2000 g a.i./ha after 21 days	Lolium perenne	50.0 %
Post-emergence herbicidal activity against Avena fatua at 500 g a.i./ha after 21 days	Avena fatua	20.0 %
Post-emergence herbicidal activity against Avena fatua at 2000 g a.i./ha after 21 days	Avena fatua	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270143
PubChem	76334100

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).