(-)-(S)-1-(1-PHENYLETHYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA

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Search structure


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	SEPMGTIGVSEYHA-NSHDSACASA-N
Smiles	C[C@H](NC(=O)Nc1cccc(c1)C(F)(F)F)c2ccccc2
InChI	InChI=1S/C16H15F3N2O/c1-11(12-6-3-2-4-7-12)20-15(22)21-14-9-5-8-13(10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15F3N2O
Molecular Weight	308.3
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	41.13
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against Cyperus serotinus assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	Cyperus serotinus	0.0 %
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	Schoenoplectiella juncoides	0.0 %
Herbicidal activity against Cyperus difformis assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	Cyperus difformis	10.0 %
Herbicidal activity against Echinochloa oryzicola assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	Echinochloa oryzicola	10.0 %
Phytotoxicity against directly seeded Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	Oryza sativa	0.0 %
Phytotoxicity against transplanted Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	Oryza sativa	0.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 10 uM	Oryza sativa	66.0
Effect on Oryza sativa (rice) assessed as growth rate at 10 uM relative to control	Oryza sativa	92.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 10 uM (Rbv = 46 to 53%)	Oryza sativa	82.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 1 uM	Oryza sativa	53.0
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%)	Oryza sativa	75.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 0.1 uM	Oryza sativa	26.0
Effect on Oryza sativa (rice) assessed as growth rate at 1 uM relative to control	Oryza sativa	93.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 0.1 uM (Rbv = 46 to 53%)	Oryza sativa	62.0 %
Hydrophobicity, log K of the compound	None	0.542
Effect on Oryza sativa (rice) assessed as growth rate at 0.1 uM relative to control	Oryza sativa	94.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272220
PubChem	76326999
ZINC	ZINC05721800

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).