4-(4-OXO-3-(THIAZOL-2-YL)-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE

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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 ...

Structure

InChI Key DOVGZVYOTAWVIX-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5nccs5
InChI
InChI=1S/C24H17N3O4S2/c1-16-6-12-19(13-7-16)33(29,30)31-18-10-8-17(9-11-18)22-26-21-5-3-2-4-20(21)23(28)27(22)24-25-14-15-32-24/h2-15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H17N3O4S2
Molecular Weight 475.54
AlogP 4.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 125.55
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition after 24 to 48 hr by two-fold serial dilution method relative to chloramphenicol Staphylococcus aureus 50.0 %
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 50000.0 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 100000.0 ug.mL-1
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 100000.0 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 6250.0 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 19.0 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 15.0 mm
Antimicrobial activity against Pseudomonas fluorescens S 97 assessed as diameter of growth inhibition zone at 1 mg/ml after 24 hr by agar diffusion method Pseudomonas fluorescens 16.0 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 14.0 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 38.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2282796
PubChem 76316274
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