Synonyms
Status
Molecule Category UNKNOWN
UNII KWH46ZDG32

Structure

InChI Key HSHPBORBOJIXSQ-HARLFGEKSA-N
Smiles CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1
InChI
InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N6O4S
Molecular Weight 564.71
AlogP 4.07
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 129.46
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 40.0
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 5.17 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -7.623 %
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 0.12 % 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 0.12 %
Inhibition of Zika virus NS2B-NS3 protease Zika virus 300.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL4297282
DrugBank DB12336
FDA SRS KWH46ZDG32
PubChem 71600094
SureChEMBL SCHEMBL15088334
ZINC ZINC000206792055