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 QYSRQAPLEOTCGU-HYARGMPZSA-N
Smiles CCCCn1c(c(\C=N\NC(=O)N)c2ccccc12)c3ccccc3
InChI
InChI=1S/C20H22N4O/c1-2-3-13-24-18-12-8-7-11-16(18)17(14-22-23-20(21)25)19(24)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H3,21,23,25)/b22-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N4O
Molecular Weight 334.41
AlogP 4.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 72.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Candida rugosa at 150 ug after 48 hr by agar cup bioassay Candida rugosa 10.0 mm
Antifungal activity against Candida rugosa at 100 ug after 48 hr by agar cup bioassay Candida rugosa 9.0 mm
Antifungal activity against Candida albicans at 150 ug after 48 hr by agar cup bioassay Candida albicans 12.0 mm
Antifungal activity against Candida albicans at 100 ug after 48 hr by agar cup bioassay Candida albicans 9.0 mm
Antibacterial activity against Klebsiella pneumoniae after 24 hr by broth dilution method Klebsiella pneumoniae 110.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 24 hr by broth dilution method Pseudomonas aeruginosa 120.0 ug.mL-1
Antibacterial activity against Escherichia coli after 24 hr by broth dilution method Escherichia coli 140.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus after 24 hr by broth dilution method Staphylococcus aureus 125.0 ug.mL-1
Antibacterial activity against Staphylococcus epidermidis after 24 hr by broth dilution method Staphylococcus epidermidis 135.0 ug.mL-1
Antibacterial activity against Bacillus subtilis after 24 hr by broth dilution method Bacillus subtilis 150.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2236832
PubChem 56835053