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 NBYRILINPKEULD-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)c2cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c6c(N)n[nH]c6n2
InChI
InChI=1S/C27H20ClN5/c1-15-7-9-16(10-8-15)22-14-20(24-26(29)32-33-27(24)31-22)23-19-13-18(28)11-12-21(19)30-25(23)17-5-3-2-4-6-17/h2-14,30H,1H3,(H3,29,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20ClN5
Molecular Weight 449.93
AlogP 7.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 83.38
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Metal chelating activity of the compound assessed as inhibition of ferrozine Fe2+ complex formation at 25 to 100 ug/ml after 10 min by spectrophotometric analysis None None
Antioxidant activity assessed as ferric ion reducing activity after 20 min by FRAP assay None None
Antimicrobial activity against Aspergillus flavus MTCC 1973 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method Aspergillus flavus 5.0 mm
Antimicrobial activity against Aspergillus terreus MTCC 1782 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method Aspergillus terreus 11.0 mm
Antimicrobial activity against Aspergillus niger MTCC 281 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method Aspergillus niger 8.0 mm
Antimicrobial activity against Aspergillus oryzae MTCC 3567 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method Aspergillus oryzae 10.0 mm
Antimicrobial activity against Pseudomonas aeruginosa MTCC 1688 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method Pseudomonas aeruginosa 9.0 mm
Antimicrobial activity against Klebsiella pneumoniae NCTC 13368 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method Klebsiella pneumoniae 9.0 mm
Antimicrobial activity against Staphylococcus aureus ATCC 29513 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method Staphylococcus aureus 10.0 mm
Antimicrobial activity against Escherichia coli MTCC 723 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method Escherichia coli 6.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2282362