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 VNUIMDMMDNBXOP-NVQSTNCTSA-N
Smiles COc1ccc(cc1)C2=C(N=Nc3cccc(c3)[N+](=O)[O-])C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5
InChI
InChI=1S/C28H24ClN5O4/c1-38-24-12-10-19(11-13-24)25-18-26(32-14-2-3-15-32)33(22-8-4-6-20(29)16-22)28(35)27(25)31-30-21-7-5-9-23(17-21)34(36)37/h4-13,16-18H,2-3,14-15H2,1H3/b31-30+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24ClN5O4
Molecular Weight 529.97
AlogP 6.76
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 103.32
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Aspergillus clavatus MTCC 1323 Aspergillus clavatus 500.0 ug.mL-1
Antimicrobial activity against Aspergillus niger MTCC 282 Aspergillus niger 500.0 ug.mL-1
Antimicrobial activity against Candida albicans MTCC 227 Candida albicans 500.0 ug.mL-1
Antimicrobial activity against Streptococcus pyogenes MTCC 443 by broth microdilution method Streptococcus pyogenes 250.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus MTCC 96 by broth microdilution method Staphylococcus aureus 250.0 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa MTCC 2488 by broth microdilution method Pseudomonas aeruginosa 200.0 ug.mL-1
Antimicrobial activity against Escherichia coli MTCC 442 by broth microdilution method Escherichia coli 200.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2236314