(E)-3-(2-HYDROXYPHENYL)-1-(PYRAZIN-2-YL)PROP-2-EN-1-ONE

/static/temp/default.svg

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	XVYXYWNMFLBMDF-AATRIKPKSA-N
Smiles	Oc1ccccc1\C=C\C(=O)c2cnccn2
InChI	InChI=1S/C13H10N2O2/c16-12-4-2-1-3-10(12)5-6-13(17)11-9-14-7-8-15-11/h1-9,16H/b6-5+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H10N2O2
Molecular Weight	226.23
AlogP	1.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.08
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Lichtheimia corymbifera 272 after 48 hr by microdilution broth method	Lichtheimia corymbifera	250000.0 nM
Antifungal activity against Lichtheimia corymbifera 272 after 24 hr by microdilution broth method	Lichtheimia corymbifera	125000.0 nM
Antifungal activity against Aspergillus fumigatus 231 after 24 hr by microdilution broth method	Aspergillus fumigatus	125000.0 nM
Antifungal activity against Aspergillus fumigatus 231 after 48 hr by microdilution broth method	Aspergillus fumigatus	250000.0 nM
Antifungal activity against Trichophyton mentagrophytes 445 after 120 hr by microdilution broth method	Trichophyton mentagrophytes	31250.0 nM
Antifungal activity against Trichosporon beigelii 1188 after 48 hr by microdilution broth method	Trichosporon beigelii	250000.0 nM
Antifungal activity against Candida glabrata 20/I after 48 hr by microdilution broth method	Candida glabrata	250000.0 nM
Antifungal activity against Trichosporon beigelii 1188 after 24 hr by microdilution broth method	Trichosporon beigelii	125000.0 nM
Antifungal activity against Candida glabrata 20/I after 24 hr by microdilution broth method	Candida glabrata	125000.0 nM
Antifungal activity against Pichia kudriavzevii E 28 after 24 hr by microdilution broth method	Pichia kudriavzevii	125000.0 nM
Antifungal activity against Pichia kudriavzevii E 28 after 48 hr by microdilution broth method	Pichia kudriavzevii	250000.0 nM
Antifungal activity against Candida tropicalis 156 after 48 hr by microdilution broth method	Candida tropicalis	250000.0 nM
Antifungal activity against Candida tropicalis 156 after 24 hr by microdilution broth method	Candida tropicalis	125000.0 nM
Antifungal activity against Candida albicans ATCC 44859 after 48 hr by microdilution broth method	Candida albicans	62500.0 nM
Antifungal activity against Candida albicans ATCC 44859 after 24 hr by microdilution broth method	Candida albicans	62500.0 nM
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 at 12.5 ug/ml by microplate alamar blue assay relative to control	Mycobacterium tuberculosis H37Rv	55.0 %
Antifungal activity against Trichophyton mentagrophytes 445 after 72 hr by microdilution broth method	Trichophyton mentagrophytes	15620.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2288840
PubChem	6474709
SureChEMBL	SCHEMBL3595621

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).