RAC-2-(3-(TRIFLUOROMETHYL)BENZYLTHIO)MORPHOLIN-3-ONE


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	BVJYXEXXFVJPCR-UHFFFAOYSA-N
Smiles	FC(F)(F)c1cccc(CSC2OCCNC2=O)c1
InChI	InChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-11-10(17)16-4-5-18-11/h1-3,6,11H,4-5,7H2,(H,16,17)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H12F3NO2S
Molecular Weight	291.29
AlogP	2.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.63
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM 101 by HPLC analysis	Synechococcus	3200.0 nM
Pre-emergence herbicidal activity against Xanthium strumarium (cocklebur) after 20 days	Xanthium strumarium	10000.0 g/ha
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) after 20 days	Ipomoea hederacea	10000.0 g/ha
Pre-emergence herbicidal activity against Galium aparine after 20 days	Galium aparine	10000.0 g/ha
Preemergence herbicidal activity against Senna obtusifolia (sicklepod) after 20 days	Senna obtusifolia	10000.0 g/ha
Pre-emergence herbicidal activity against Chenopodium album after 20 days	Chenopodium album	10000.0 g/ha
Pre-emergence herbicidal activity against Amaranthus retroflexus after 20 days	Amaranthus retroflexus	10000.0 g/ha
Preemergence herbicidal activity against Abutilon theophrasti (velvetleaf) after 20 days	Abutilon theophrasti	10000.0 g/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2270625
PubChem	10661222

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).