4-BENZOYL-1-(4-ISOPROPOXYCARBONYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLICACID ISOPROPYL ESTER

/static/temp/default.svg

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	DEEXSJJFRWDYLQ-UHFFFAOYSA-N
Smiles	CC(C)C(=O)c1ccc(cc1)n2nc(C(=O)C(C)C)c(C(=O)c3ccccc3)c2c4ccccc4
InChI	InChI=1S/C30H28N2O3/c1-19(2)28(33)23-15-17-24(18-16-23)32-27(21-11-7-5-8-12-21)25(26(31-32)29(34)20(3)4)30(35)22-13-9-6-10-14-22/h5-20H,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H28N2O3
Molecular Weight	464.55
AlogP	7.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	69.03
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	35.0

Assay Description	Organism	Bioactivity	Reference
Antimicrobial activity against Xanthomonas campestris A235 after overnight incubation by microdilution broth susceptibility assay	Xanthomonas campestris	258000.0 nM
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Enteritidis ATCC 1376 after overnight incubation by microdilution broth susceptibility assay	Salmonella enterica subsp. enterica serovar Enteritidis	None
Antimicrobial activity against Bacillus subtilis ATCC 6633 after overnight incubation by microdilution broth susceptibility assay	Bacillus subtilis	129000.0 nM
Antimicrobial activity against Enterococcus faecalis ATCC 29122 after overnight incubation by microdilution broth susceptibility assay	Enterococcus faecalis	None
Antimicrobial activity against Streptococcus pyogenes ATCC 176 after overnight incubation by microdilution broth susceptibility assay	Streptococcus pyogenes	None
Antimicrobial activity against Staphylococcus aureus ATCC 29213 after overnight incubation by microdilution broth susceptibility assay	Staphylococcus aureus	None
Antimicrobial activity against Proteus vulgaris Kuk. 1329 after overnight incubation by microdilution broth susceptibility assay	Proteus vulgaris	None
Antimicrobial activity against Klebsiella pneumoniae A137 after overnight incubation by microdilution broth susceptibility assay	Klebsiella pneumoniae	129000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa ATCC 9027 after overnight incubation by microdilution broth susceptibility assay	Pseudomonas aeruginosa	None
Antimicrobial activity against Escherichia coli B3704 after overnight incubation by microdilution broth susceptibility assay	Escherichia coli	129000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2263269
PubChem	76308586

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).