4-(FURAN-2-YLMETHYLENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE

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Search structure


Molecule Category	Free-form
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	ORVCQTSBQQLBLZ-GZTJUZNOSA-N
Smiles	CN1N(C(=O)C(=C1C)\N=C\c2occc2)c3ccccc3
InChI	InChI=1S/C16H15N3O2/c1-12-15(17-11-14-9-6-10-21-14)16(20)19(18(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b17-11+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15N3O2
Molecular Weight	281.31
AlogP	1.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	49.05
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Escherichia coli at 100 ug/ml by agar cup-plate method	Escherichia coli	15.0 mm
Antibacterial activity against Pseudomonas vulgaris at 100 ug/ml by agar cup-plate method	Pseudomonas	15.0 mm
Antibacterial activity against Staphylococcus aureus at 100 ug/ml by agar cup-plate method	Staphylococcus aureus	15.0 mm
Toxicity in Mus musculus (mouse) assessed as irritation	Mus musculus	None
Mutagenic activity in Salmonella enterica subsp. enterica serovar Typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	None
Aqueous solubility of the compound	None	-2.92
Antibacterial activity against Pseudomonas aeruginosa after 24 hr by broth dilution method	Pseudomonas aeruginosa	75.0 ug.mL-1
Antibacterial activity against Escherichia coli after 24 hr by broth dilution method	Escherichia coli	75.0 ug.mL-1
Antibacterial activity against Pseudomonas vulgaris after 24 hr by broth dilution method	Pseudomonas	75.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus after 24 hr by broth dilution method	Staphylococcus aureus	50.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa at 100 ug/ml by agar cup-plate method	Pseudomonas aeruginosa	15.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2261860
ZINC	ZINC18116578

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).