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 GWKXFXCLYSPZGY-UHFFFAOYSA-N
Smiles CCCCCNC(=O)c1ccc(cc1)n2nc(C(=O)NCCCCC)c(C(=O)c3ccccc3)c2c4ccccc4
InChI
InChI=1S/C34H38N4O3/c1-3-5-13-23-35-33(40)27-19-21-28(22-20-27)38-31(25-15-9-7-10-16-25)29(32(39)26-17-11-8-12-18-26)30(37-38)34(41)36-24-14-6-4-2/h7-12,15-22H,3-6,13-14,23-24H2,1-2H3,(H,35,40)(H,36,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H38N4O3
Molecular Weight 550.69
AlogP 7.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 93.09
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Xanthomonas campestris A235 after overnight incubation by microdilution broth susceptibility assay Xanthomonas campestris None
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Enteritidis ATCC 1376 after overnight incubation by microdilution broth susceptibility assay Salmonella enterica subsp. enterica serovar Enteritidis None
Antimicrobial activity against Bacillus subtilis ATCC 6633 after overnight incubation by microdilution broth susceptibility assay Bacillus subtilis 232000.0 nM
Antimicrobial activity against Enterococcus faecalis ATCC 29122 after overnight incubation by microdilution broth susceptibility assay Enterococcus faecalis None
Antimicrobial activity against Streptococcus pyogenes ATCC 176 after overnight incubation by microdilution broth susceptibility assay Streptococcus pyogenes None
Antimicrobial activity against Staphylococcus aureus ATCC 29213 after overnight incubation by microdilution broth susceptibility assay Staphylococcus aureus None
Antimicrobial activity against Proteus vulgaris Kuk. 1329 after overnight incubation by microdilution broth susceptibility assay Proteus vulgaris None
Antimicrobial activity against Klebsiella pneumoniae A137 after overnight incubation by microdilution broth susceptibility assay Klebsiella pneumoniae 116000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa ATCC 9027 after overnight incubation by microdilution broth susceptibility assay Pseudomonas aeruginosa None
Antimicrobial activity against Escherichia coli B3704 after overnight incubation by microdilution broth susceptibility assay Escherichia coli 116000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2263275
PubChem 76315827