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 QSDCZVYSKWLJNQ-UHFFFAOYSA-N
Smiles O=C(c1ccccc1)c2c(nn(c3ccccc3)c2c4ccccc4)C#N
InChI
InChI=1S/C23H15N3O/c24-16-20-21(23(27)18-12-6-2-7-13-18)22(17-10-4-1-5-11-17)26(25-20)19-14-8-3-9-15-19/h1-15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H15N3O
Molecular Weight 349.38
AlogP 5.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 58.68
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Xanthomonas campestris A235 after overnight incubation by microdilution method Xanthomonas campestris 512.0 ug.mL-1
Antibacterial activity against Salmonella enterica subsp. enterica serovar Enteritidis ATCC 1376 after overnight incubation by microdilution method Salmonella enterica subsp. enterica serovar Enteritidis None
Antibacterial activity against Bacillus subtilis ATCC 6633 after overnight incubation by microdilution method Bacillus subtilis None
Antibacterial activity against Enterococcus faecalis ATCC 29122 after overnight incubation by microdilution method Enterococcus faecalis None
Antibacterial activity against Streptococcus pyogenes ATCC 176 after overnight incubation by microdilution method Streptococcus pyogenes None
Antibacterial activity against Staphylococcus aureus ATCC 29213 after overnight incubation by microdilution method Staphylococcus aureus None
Antibacterial activity against Proteus vulgaris Kukem 1329 after overnight incubation by microdilution method Proteus vulgaris 512.0 ug.mL-1
Antibacterial activity against Klebsiella pneumoniae A137 after overnight incubation by microdilution method Klebsiella pneumoniae None
Antibacterial activity against Pseudomonas aeruginosa ATCC 9027 after overnight incubation by microdilution method Pseudomonas aeruginosa None
Antibacterial activity against Escherichia coli B3704 after overnight incubation by microdilution method Escherichia coli 512.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2260914
PubChem 76312086