4-(4-OXO-3-(4-(5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE

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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	KXPVLPUHNZVVDI-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccc(cc5)C6=NNC(C6)c7ccccc7
InChI	InChI=1S/C36H28N4O4S/c1-24-11-21-30(22-12-24)45(42,43)44-29-19-15-27(16-20-29)35-37-32-10-6-5-9-31(32)36(41)40(35)28-17-13-26(14-18-28)34-23-33(38-39-34)25-7-3-2-4-8-25/h2-22,33,38H,23H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C36H28N4O4S
Molecular Weight	612.7
AlogP	6.95
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	108.81
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	45.0

Assay Description	Organism	Bioactivity	Reference
Antimicrobial activity against Streptococcus pyogenes ATCC 19615 assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method relative to chloramphenicol	Streptococcus pyogenes	50.0 %
Antimicrobial activity against Aspergillus fumigatus assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method	Aspergillus fumigatus	12500.0 ug.mL-1
Antimicrobial activity against Fusarium oxysporum assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method	Fusarium oxysporum	100000.0 ug.mL-1
Antimicrobial activity against Pseudomonas fluorescens S 97 assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method	Pseudomonas fluorescens	None
Antimicrobial activity against Pseudomonas syringae pv. phaseolicola GSPB 2828 assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method	Pseudomonas syringae pv. phaseolicola	50000.0 ug.mL-1
Antimicrobial activity against Streptococcus pyogenes ATCC 19615 assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method	Streptococcus pyogenes	6250.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method	Staphylococcus aureus	3125.0 ug.mL-1
Antimicrobial activity against Aspergillus fumigatus assessed as diameter of growth inhibition zone at 1 mg/ml after 48 days by agar diffusion method	Aspergillus fumigatus	31.0 mm
Antimicrobial activity against Fusarium oxysporum assessed as diameter of growth inhibition zone at 1 mg/ml after 48 days by agar diffusion method	Fusarium oxysporum	14.0 mm
Antimicrobial activity against Pseudomonas syringae pv. phaseolicola GSPB 2828 assessed as diameter of growth inhibition zone at 1 mg/ml after 24 hr by agar diffusion method	Pseudomonas syringae pv. phaseolicola	19.0 mm
Antimicrobial activity against Streptococcus pyogenes ATCC 19615 assessed as diameter of growth inhibition zone at 1 mg/ml after 24 hr by agar diffusion method	Streptococcus pyogenes	38.0 mm
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as diameter of growth inhibition zone at 1 mg/ml after 24 hr by agar diffusion method	Staphylococcus aureus	43.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2282793
PubChem	76327198

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).