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 LQLCKYJZZWGCGI-UHFFFAOYSA-N
Smiles COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3ccc(O)c(OC)c3)cc1
InChI
InChI=1S/C20H21N3O5/c1-11-17(19(25)22-13-5-7-14(27-2)8-6-13)18(23-20(26)21-11)12-4-9-15(24)16(10-12)28-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N3O5
Molecular Weight 383.4
AlogP 1.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 108.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells assessed as cell viability after 3 days by SRB assay Chlorocebus aethiops 1.68 Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells assessed as cell viability after 3 days by SRB assay Chlorocebus aethiops 8.0 ug.mL-1
Antibacterial activity against Bacillus subtilis at 50 ug/well after 24 hr by agar well diffusion method Bacillus subtilis None
Antibacterial activity against Staphylococcus aureus at 50 ug/well after 24 hr by agar well diffusion method Staphylococcus aureus None

Cross References

Resources Reference
ChEMBL CHEMBL2262553
PubChem 2867110