(S)-1-(2,4-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA


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	MSMCTZPZAHOUAR-JTQLQIEISA-N
Smiles	C[C@H](NC(=O)Nc1ccc(Cl)cc1Cl)c2ccccc2
InChI	InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-7-12(16)9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H14Cl2N2O
Molecular Weight	309.19
AlogP	4.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	41.13
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
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	73.0
Effect on Oryza sativa (rice) assessed as growth rate at 10 uM relative to control	Oryza sativa	99.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 10 uM (Rbv = 46 to 53%)	Oryza sativa	87.0 %
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	59.0
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%)	Oryza sativa	80.0 %
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	33.0
Effect on Oryza sativa (rice) assessed as growth rate at 1 uM relative to control	Oryza sativa	100.0 %
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	68.0 %
Hydrophobicity, log K of the compound	None	0.688
Effect on Oryza sativa (rice) assessed as growth rate at 0.1 uM relative to control	Oryza sativa	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272250
PubChem	52441786
ZINC	ZINC57406568

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).