Synonyms
Status
Molecule Category UNKNOWN
UNII TT3L4B4U0N

Structure

InChI Key XCPPIJCBCWUBNT-UHFFFAOYSA-N
Smiles N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1
InChI
InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23N5O2S
Molecular Weight 457.56
AlogP 4.15
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 84.16
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Bioactivity

Mechanism of Action Action Reference
c-Jun N-terminal kinase, JNK inhibitor INHIBITOR PubMed
Protein: c-Jun N-terminal kinase, JNK

Description: Mitogen-activated protein kinase 8

Organism : Homo sapiens

P45983 ENSG00000107643
Protein: c-Jun N-terminal kinase, JNK

Description: Mitogen-activated protein kinase 9

Organism : Homo sapiens

P45984 ENSG00000050748
Assay Description Organism Bioactivity Reference
Inhibition of JNK in human HeLa cells assessed as decrease in c-Jun activity at 10 uM after overnight incubation by dual luciferase reporter gene assay relative to control Homo sapiens 50.0 %
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 78.42 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 6.398 %
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 %

Cross References

Resources Reference
ChEMBL CHEMBL3545213
FDA SRS TT3L4B4U0N
Guide to Pharmacology 9926
PubChem 10195250
SureChEMBL SCHEMBL2878382