CIS-(2S,5S)-5-METHYL-2-(3-(TRIFLUOROMETHYL)BENZYL)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	SPUSRMYNUNJQKE-KWQFWETISA-N
Smiles	C[C@H]1CO[C@@H](Cc2cccc(c2)C(F)(F)F)C(=O)N1
InChI	InChI=1S/C13H14F3NO2/c1-8-7-19-11(12(18)17-8)6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t8-,11-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H14F3NO2
Molecular Weight	273.25
AlogP	2.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	38.33
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	3800.0 nM
Pre-emergence herbicidal activity against Xanthium strumarium (cocklebur) after 20 days	Xanthium strumarium	2300.0 g/ha
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) after 20 days	Ipomoea hederacea	1500.0 g/ha
Pre-emergence herbicidal activity against Galium aparine after 20 days	Galium aparine	1500.0 g/ha
Preemergence herbicidal activity against Senna obtusifolia (sicklepod) after 20 days	Senna obtusifolia	1550.0 g/ha
Pre-emergence herbicidal activity against Chenopodium album after 20 days	Chenopodium album	500.0 g/ha
Pre-emergence herbicidal activity against Amaranthus retroflexus after 20 days	Amaranthus retroflexus	600.0 g/ha
Preemergence herbicidal activity against Abutilon theophrasti (velvetleaf) after 20 days	Abutilon theophrasti	500.0 g/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2270627
PubChem	10540176

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).