4-(4-{[2-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL-3-(4-FLUOROPHENYL)}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE

/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 ...

Structure

InChI Key REBQIRONXVDZSJ-VFLNYLIXSA-N
Smiles NS(=O)(=O)c1ccc(cc1)n2cc(\C=N\Nc3nc(cs3)c4ccc(Cl)cc4)c(n2)c5ccc(F)cc5
InChI
InChI=1S/C25H18ClFN6O2S2/c26-19-5-1-16(2-6-19)23-15-36-25(30-23)31-29-13-18-14-33(21-9-11-22(12-10-21)37(28,34)35)32-24(18)17-3-7-20(27)8-4-17/h1-15H,(H,30,31)(H2,28,34,35)/b29-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClFN6O2S2
Molecular Weight 553.03
AlogP 6.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 151.87
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 37.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Bacillus subtilis MTCC 121 by NCCLS broth macrodilution method Bacillus subtilis 128.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus MTCC 96 by NCCLS broth macrodilution method Staphylococcus aureus 128.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 741 at 4 mg/ml after 24 hr by agar well diffusion method Pseudomonas aeruginosa None
Antibacterial activity against Escherichia coli MTCC 1652 at 4 mg/ml after 24 hr by agar well diffusion method Escherichia coli None
Antibacterial activity against Bacillus subtilis MTCC 121 at 4 mg/ml after 24 hr by agar well diffusion method Bacillus subtilis 13.3 mm
Antibacterial activity against Staphylococcus aureus MTCC 96 at 4 mg/ml after 24 hr by agar well diffusion method Staphylococcus aureus 14.3 mm
Anti-inflammatory activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of carrageenan-induced paw edema at 50 mg/kg, po administered for 30 min prior to carrageenan challenge measured at 4 hr relative to control Rattus norvegicus 75.0 %
Anti-inflammatory activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of carrageenan-induced paw edema at 50 mg/kg, po administered for 30 min prior to carrageenan challenge measured at 3 hr relative to control Rattus norvegicus 73.0 %
Anti-inflammatory activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of carrageenan-induced paw edema at 50 mg/kg, po administered for 30 min prior to carrageenan challenge measured at 2 hr relative to control Rattus norvegicus 29.0 %
Anti-inflammatory activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of carrageenan-induced paw edema at 50 mg/kg, po administered for 30 min prior to carrageenan challenge measured at 1 hr relative to control Rattus norvegicus 35.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2234736
PubChem 71495273
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