BIPHENYL-4-YL((2S,3R)-3-(2-NITROPHENYL)OXIRAN-2-YL)METHANONE


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	BQLCBXPVIFBXHJ-NHCUHLMSSA-N
Smiles	[O-][N+](=O)c1ccccc1[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4
InChI	InChI=1S/C21H15NO4/c23-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)21-20(26-21)17-8-4-5-9-18(17)22(24)25/h1-13,20-21H/t20-,21-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H15NO4
Molecular Weight	345.35
AlogP	4.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	75.42
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Antifungal activity against Aspergillus niger assessed as growth inhibition at 50 ug/ml after 72 hrs by dilution method	Aspergillus niger	None
Antifungal activity against Penicillium assessed as growth inhibition at 50 ug/ml after 72 hrs by dilution method	Penicillium	None
Antibacterial activity against Enterococcus faecalis assessed as growth inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	Enterococcus faecalis	None
Antibacterial activity against Proteus vulgaris assessed as diameter of growth zone inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	Proteus vulgaris	13.0 mm
Antibacterial activity against Klebsiella assessed as diameter of growth zone inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	Klebsiella	13.0 mm
Antibacterial activity against Pseudomonas assessed as diameter of growth zone inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	Pseudomonas	13.0 mm
Antibacterial activity against Staphylococcus aureus assessed as diameter of growth zone inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	Staphylococcus aureus	13.0 mm
Antibacterial activity against Escherichia coli assessed as diameter of growth zone inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	Escherichia coli	13.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2272496
PubChem	76327018

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).