1-(4-FLUOROPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-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	AOINTYAZKYYNGN-NYYWCZLTSA-N
Smiles	COc1ccc(\C=C\C(=O)c2ccc(F)cc2)cc1
InChI	InChI=1S/C16H13FO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H13FO2
Molecular Weight	256.27
AlogP	3.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Antifeedant activity against fourth instar larvae of Achaea janata L. on Riclmus cammunls leaves assessed as number of leaf discs consumed in 24 hrs at 200 ppm at 26 +/- 1 degC	Achaea janata	9.0
Antifungal activity against Penicillium assessed as inhibition zone at 50 ug/ml measured after 72 hrs by drug dilution method	Penicillium	None
Antifungal activity against Candida albicans assessed as inhibition zone at 250 ug/ml measured after 72 hrs by disk diffusion method	Candida albicans	None
Antibacterial activity against Enterococcus faecalis assessed as inhibition zone at 250 ug/ml measured after 24 to 45 hrs by disk diffusion method	Enterococcus faecalis	20.0 mm
Antibacterial activity against Proteus vulgaris assessed as inhibition zone at 250 ug/ml measured after 24 to 45 hrs by disk diffusion method	Proteus vulgaris	13.0 mm
Antibacterial activity against Klebsiella species assessed as inhibition zone at 250 ug/ml measured after 24 to 45 hrs by disk diffusion method	Klebsiella	13.0 mm
Antibacterial activity against Pseudomonas assessed as inhibition zone at 250 ug/ml measured after 24 to 45 hrs by disk diffusion method	Pseudomonas	13.0 mm
Antibacterial activity against Staphylococcus aureus assessed as inhibition zone at 250 ug/ml measured after 24 to 45 hrs by disk diffusion method	Staphylococcus aureus	13.0 mm
Antibacterial activity against Escherichia coli assessed as inhibition zone at 250 ug/ml measured after 24 to 45 hrs by disk diffusion method	Escherichia coli	13.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2272484
SureChEMBL	SCHEMBL10033953
ZINC	ZINC04262514

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).