METHYL 4-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)BUT-2-ENOATE


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	HVIAOXAHSJYMKX-AATRIKPKSA-N
Smiles	COC(=O)\C=C\CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1
InChI	InChI=1S/C18H18FN3O4S2/c1-18(2,3)15-21-22(17(24)26-15)12-9-11-13(8-10(12)19)28-16(20-11)27-7-5-6-14(23)25-4/h5-6,8-9H,7H2,1-4H3/b6-5+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H18FN3O4S2
Molecular Weight	423.48
AlogP	4.95
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	134.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test	Eclipta prostrata	50.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test	Amaranthus retroflexus	40.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test	Brassica juncea	40.0 %
Post-emergence herbicidal activity against Poa annua assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test	Poa annua	0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test	Digitaria sanguinalis	0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test	Echinochloa crus-galli	0.0 %
Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry	Homo sapiens	7413.1 nM	Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry	Homo sapiens	7480.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2230209
PubChem	45276967

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).