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 FCPKMVQFKHNCRL-UHFFFAOYSA-N
Smiles C1CCN(CC1)c2nc3nc(ccc3cc2c4ccccc4)N5CCOCC5
InChI
InChI=1S/C23H26N4O/c1-3-7-18(8-4-1)20-17-19-9-10-21(26-13-15-28-16-14-26)24-22(19)25-23(20)27-11-5-2-6-12-27/h1,3-4,7-10,17H,2,5-6,11-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26N4O
Molecular Weight 374.48
AlogP 4.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 41.49
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Escherichia coli by two-fold serial dilution method Escherichia coli 26.0 mm
Antibacterial activity against Staphylococcus aureus by two-fold serial dilution method Staphylococcus aureus 22.0 mm
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml Mycobacterium tuberculosis H37Rv 0.689

Cross References

Resources Reference
ChEMBL CHEMBL2263618
PubChem 491901