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 QNNHWPFVQVCUBE-NTCAYCPXSA-N
Smiles Oc1ccc(\C=C\2/CCCC3C(NN=C23)c4ccc(O)cc4)cc1
InChI
InChI=1S/C20H20N2O2/c23-16-8-4-13(5-9-16)12-15-2-1-3-18-19(21-22-20(15)18)14-6-10-17(24)11-7-14/h4-12,18-19,21,23-24H,1-3H2/b15-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O2
Molecular Weight 320.39
AlogP 3.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 64.85
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH scavenging activity after 30 min by spectrophotometry None None
Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as inhibition of IFN-gamma/LPS-induced nitric oxide production after 17 to 20 hr by Griess assay Mus musculus 26870.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 20 ug/ml by trypan blue assay Homo sapiens 75.0 %
Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells assessed as cell viability at 20 ug/ml by trypan blue assay Chlorocebus aethiops 76.0 %
Cytotoxicity against Homo sapiens (human) WI38 cells assessed as cell viability at 20 ug/ml by trypan blue assay Homo sapiens 88.0 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 20 ug/ml by trypan blue assay Homo sapiens 89.0 %
Antihaemolysis activity in Homo sapiens (human) RBC assessed as inhibition of ABTS-induced haemolysis at 20 ug/ml incubated for 30 min prior to ABTS-challenge by spectrophotometric analysis Homo sapiens 81.0 %
Antioxidant activity assessed as inhibition of ABTS radical production at 1 mg/ml None 54.45 %

Cross References

Resources Reference
ChEMBL CHEMBL2235199