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 PNZMOAOIRSBBAF-UHFFFAOYSA-N
Smiles Cc1nn(c2ccccc2)c3c1c(nc4nncn34)c5ccc(Cl)cc5
InChI
InChI=1S/C19H13ClN6/c1-12-16-17(13-7-9-14(20)10-8-13)22-19-23-21-11-25(19)18(16)26(24-12)15-5-3-2-4-6-15/h2-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13ClN6
Molecular Weight 360.8
AlogP 4.76
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 60.9
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Aspergillus flavus at 100 ug/ml after 48 to 72 hr by agar well diffusion method Aspergillus flavus 0.0 mm
Antifungal activity against Candida albicans at 100 ug/ml after 48 to 72 hr by agar well diffusion method Candida albicans 18.0 mm
Antibacterial activity against Bacillus cereus at 100 ug/ml after 24 hr by agar well diffusion method Bacillus cereus 22.0 mm
Antibacterial activity against Pseudomonas aeruginosa minced cow meet at 100 ug/ml after 24 hr by agar well diffusion method Pseudomonas aeruginosa 12.0 mm
Antibacterial activity against Staphylococcus aureus isolated from minced cow meet at 100 ug/ml after 24 hr by agar well diffusion method Staphylococcus aureus 14.0 mm
Antibacterial activity against Listeria monocytogenes isolated from mastitic cow milk at 100 ug/ml after 24 hr by agar well diffusion method Listeria monocytogenes 20.0 mm
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhimurium isolated from mastitic cow milk at 100 ug/ml after 24 hr by agar well diffusion method Salmonella enterica subsp. enterica serovar Typhimurium 13.0 mm
Antibacterial activity against Escherichia coli O157:H7 isolated from poultry at 100 ug/ml after 24 hr by agar well diffusion method Escherichia coli O157:H7 10.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2238273