SID512463


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	FUKRUPBHVFHBLV-TWJSWXTQSA-N
Smiles	C[C@H](NC1=CC(=O)C(=CC1=O)N[C@@H](C)[C@H](O)c2ccccc2)[C@H](O)c3ccccc3
InChI	InChI=1S/C24H26N2O4/c1-15(23(29)17-9-5-3-6-10-17)25-19-13-22(28)20(14-21(19)27)26-16(2)24(30)18-11-7-4-8-12-18/h3-16,23-26,29-30H,1-2H3/t15-,16-,23-,24-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H26N2O4
Molecular Weight	406.47
AlogP	2.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	98.66
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 120 hr	Phaseolus vulgaris	None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 1 hr	Echinochloa crus-galli	80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 1 hr	Echinochloa crus-galli	45.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of stomatal conductance at 40 uM at 25 to 28 degC measured after 20 hr	Echinochloa crus-galli	62.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 24 hr	Echinochloa crus-galli	84.0 %
Herbicidal activity against Phaseolus vulgaris using youngest fully expanded leaf assessed as inhibition of CO2 assimilation at 40 uM at 25 to 28 degC measured after 120 hr	Phaseolus vulgaris	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1988690
PubChem	5468298

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).