4-(5-(3,4,5-TRIMETHOXYPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE

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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 YWHWPLXIOYPXID-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2
InChI
InChI=1S/C21H19N3O6/c1-26-16-8-12(9-17(27-2)20(16)28-3)21-22-18(23-24-21)11-29-15-10-19(25)30-14-7-5-4-6-13(14)15/h4-10H,11H2,1-3H3,(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O6
Molecular Weight 409.39
AlogP 2.6
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 104.79
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Aspergillus flavus MTCC 277 after 28 to 30 hr by serial dilution method Aspergillus flavus 25.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus MTCC 343 at 6.25 to 100 ug/ml after 28 to 30 hr by cup-plate method Aspergillus fumigatus 11.0 mm
Antifungal activity against Aspergillus fumigatus MTCC 343 after 28 to 30 hr by serial dilution method Aspergillus fumigatus 25.0 ug.mL-1
Antifungal activity against Aspergillus niger MTCC 282 at 6.25 to 100 ug/ml after 28 to 30 hr by cup-plate method Aspergillus niger 14.0 mm
Antibacterial activity against Klebsiella pneumoniae MTCC 432 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Klebsiella pneumoniae 11.0 mm
Antifungal activity against Aspergillus niger MTCC 282 after 28 to 30 hr by serial dilution method Aspergillus niger 6.25 ug.mL-1
Antibacterial activity against Klebsiella pneumoniae MTCC 432 after 16 to 18 hr by serial dilution method Klebsiella pneumoniae 12.5 ug.mL-1
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhi MTCC 733 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Salmonella enterica subsp. enterica serovar Typhi 14.0 mm
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhi MTCC 733 after 16 to 18 hr by serial dilution method Salmonella enterica subsp. enterica serovar Typhi 6.25 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 424 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Pseudomonas aeruginosa 10.0 mm
Antibacterial activity against Pseudomonas aeruginosa MTCC 424 after 16 to 18 hr by serial dilution method Pseudomonas aeruginosa 25.0 ug.mL-1
Antibacterial activity against Escherichia coli MTCC 443 after 16 to 18 hr by serial dilution method Escherichia coli 12.5 ug.mL-1
Antibacterial activity against Escherichia coli MTCC 443 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Escherichia coli 12.0 mm
Antibacterial activity against Staphylococcus epidermidis MTCC 435 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Staphylococcus epidermidis 12.0 mm
Antibacterial activity against Staphylococcus epidermidis MTCC 435 after 16 to 18 hr by serial dilution method Staphylococcus epidermidis 12.5 ug.mL-1
Antibacterial activity against Bacillus subtilis MTCC 441 after 16 to 18 hr by serial dilution method Bacillus subtilis 6.25 ug.mL-1
Antibacterial activity against Bacillus subtilis MTCC 441 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Bacillus subtilis 14.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 096 at 6.25 to 100 ug/ml after 16 to 18 hr by cup-plate method Staphylococcus aureus 14.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 096 after 16 to 18 hr by serial dilution method Staphylococcus aureus 6.25 ug.mL-1
Fungicidal activity against Candida albicans MTCC 227 after 3 days Candida albicans 25.0 ug ml-1
Fungicidal activity against Aspergillus niger MTCC 282 after 3 days Aspergillus niger 25.0 ug ml-1
Bactericidal against Escherichia coli MTCC 443 after 3 days Escherichia coli 25.0 ug ml-1
Bactericidal activity against Klebsiella pneumoniae MTCC 432 after 3 days Klebsiella pneumoniae 25.0 ug ml-1
Bactericidal activity against Staphylococcus aureus MTCC 096 after 3 days Staphylococcus aureus 25.0 ug ml-1
Antifungal activity against Candida albicans MTCC 227 at 6.25 to 100 ug/ml after 28 to 30 hr by cup-plate method Candida albicans 12.0 mm
Antifungal activity against Candida albicans MTCC 227 after 28 to 30 hr by serial dilution method Candida albicans 12.5 ug.mL-1
Antifungal activity against Aspergillus flavus MTCC 277 at 6.25 to 100 ug/ml after 28 to 30 hr by cup-plate method Aspergillus flavus 10.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2236712
PubChem 71496181
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