Synonyms
Status
Molecule Category UNKNOWN
UNII G4990BOZ66
EPA CompTox DTXSID50235986

Structure

InChI Key RWEVIPRMPFNTLO-UHFFFAOYSA-N
Smiles Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChI
InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17FIN3O4
Molecular Weight 461.23
AlogP 1.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 92.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Bioactivity

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR Other PubMed
Protein: Dual specificity mitogen-activated protein kinase kinase 2

Description: Dual specificity mitogen-activated protein kinase kinase 2

Organism : Homo sapiens

P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase 1

Description: Dual specificity mitogen-activated protein kinase kinase 1

Organism : Homo sapiens

Q02750 ENSG00000169032
Assay Description Organism Bioactivity Reference
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 24.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 15.0 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 13.17 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.899 %
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 -0.36 % 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 -0.36 %

Cross References

Resources Reference
ChEBI 91424
ChEMBL CHEMBL3182621
DrugBank DB06061
FDA SRS G4990BOZ66
Guide to Pharmacology 8474
PubChem 16666708
SureChEMBL SCHEMBL388533
ZINC ZINC000043152942