RESIQUIMOD

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Synonyms
Status
Molecule Category UNKNOWN
UNII V3DMU7PVXF
EPA CompTox DTXSID7040603

Structure

InChI Key BXNMTOQRYBFHNZ-UHFFFAOYSA-N
Smiles CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChI
InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N4O2
Molecular Weight 314.39
AlogP 2.47
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 86.19
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antiviral activity against HCV infected human Huh7 replicon cells treated for 48 hrs with drug-induced single donor human PBMC supernatants assessed as viral levels by luciferase assay Hepatitis C virus 26.5 nM
Antiviral activity against HCV infected human Huh7 replicon cells treated for 48 hrs with drug-induced mixed donor human PBMC supernatants assessed as viral levels by luciferase assay Hepatitis C virus 24.0 nM
Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay Homo sapiens 260.1 nM
Reporter Assay: For TLR8 and TLR7 activity testing, HEK-Blue human TLR8 or TLR7 cells, respectively, (Invivogen, San Diego, Calif., USA) transfected with a SEAP reporter (secreted embryonic alkaline phosphatase) construct were used, in which the reporter expression is regulated by the NF-κB promoter upon stimulation for 24 hr. The reporter activity was determined using Quanti Blue kit (Invivogen, San Diego, Calif., USA) at a wavelength of 640 nm. None 760.0 nM
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 7.4 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.27 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 19.75 %
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 -0.25 % 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 -0.07 % 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 -0.25 % 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 -0.07 %
Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method Homo sapiens 250.0 nM
Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay Homo sapiens 750.0 nM
Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay Homo sapiens 75.0 nM
Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay Homo sapiens 480.0 nM

Related Entries

Cross References

Resources Reference
ChEBI 36706
ChEMBL CHEMBL383322
DrugBank DB06530
FDA SRS V3DMU7PVXF
Guide to Pharmacology 5051
PDB RX8
PubChem 159603
SureChEMBL SCHEMBL34159
ZINC ZINC000028572103
CONTENTS