Structure

InChI Key WJLVQTJZDCGNJN-UHFFFAOYSA-N
Smiles Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI
InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H32Cl4N10
Molecular Weight 578.38
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 167.58
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 34.0
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 86.43 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 19.2 %
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 -0.04 % 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 -0.04 %

Cross References

Resources Reference
ChEBI 31393
ChEMBL CHEMBL1484251
FDA SRS E64XL9U38K
PubChem 62517
SureChEMBL SCHEMBL3616