6-(4-FLUOROPHENYL)-4-PHENYL-1,2,4,5-TETRAHYDRO-3H-INDAZOL-3-ONE

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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 CWTFHGKITHGPEK-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)C2=CC3=C(C(C2)c4ccccc4)C(=O)NN3
InChI
InChI=1S/C19H15FN2O/c20-15-8-6-12(7-9-15)14-10-16(13-4-2-1-3-5-13)18-17(11-14)21-22-19(18)23/h1-9,11,16H,10H2,(H2,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15FN2O
Molecular Weight 306.33
AlogP 2.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Xanthomonas oryzae ITCC B-47 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Xanthomonas oryzae 0.0 mm
Antibacterial activity against Erwinia chrysanthemi ITCC B-40 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Erwinia chrysanthemi 0.0 mm
Antifungal activity against Rhizoctonia solani ITCC 5563 by food poisoning method Rhizoctonia solani 669.0 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 912.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity at 400 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 90.8 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 500 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 90.8 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 300 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 90.7 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 100 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 91.0 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 200 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 92.2 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 60 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 86.9 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 80 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 89.0 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 40 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 70.5 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 20 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 30.4 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 10 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 23.5 %
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 23.71 ug.mL-1 Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 70.48 %
Antibacterial activity against Klebsiella pneumoniae MTCC 7028 assessed as growth inhibition after 24 hr by broth dilution method Klebsiella pneumoniae 24.68 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 2581 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Pseudomonas aeruginosa 0.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Staphylococcus aureus 0.0 mm
Antibacterial activity against Klebsiella pneumoniae MTCC 7028 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Klebsiella pneumoniae 15.0 mm
Antibacterial activity against Bacillus pumilus MTCC 2466 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus pumilus 0.0 mm
Antibacterial activity against Bacillus thuringiensis MTCC 6941 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus thuringiensis 0.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2425257
PubChem 71570799
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