Synonyms
Status
Molecule Category UNKNOWN
UNII 49DXG3M5ZW

Structure

InChI Key BALLNEJQLSTPIO-UHFFFAOYSA-N
Smiles CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChI
InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O5
Molecular Weight 393.4
AlogP 3.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 95.71
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Vascular endothelial growth factor receptor inhibitor INHIBITOR PubMed
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 1

Organism : Homo sapiens

P17948 ENSG00000102755
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 3

Organism : Homo sapiens

P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 2

Organism : Homo sapiens

P35968 ENSG00000128052
Assay Description Organism Bioactivity Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -3.33 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.33 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 20.34 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.15 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.15 %

Cross References

Resources Reference
ChEMBL CHEMBL4303214
FDA SRS 49DXG3M5ZW
Guide to Pharmacology 9428
PubChem 44480399
SureChEMBL SCHEMBL947183
ZINC ZINC000114898570