Synonyms
Status
Molecule Category UNKNOWN
UNII 3831VFM1ZB

Structure

InChI Key GWRSATNRNFYMDI-UHFFFAOYSA-N
Smiles COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChI
InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H34F3N7O3
Molecular Weight 561.61
AlogP 3.55
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 102.93
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 40.0

Bioactivity

Mechanism of Action Action Reference
Serine/threonine-protein kinase PLK1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- 2 - - -
Assay Description Organism Bioactivity Reference
Antiproliferative activity against human HT-29 cells after 72 hrs by Cell Titer-Glo Assay Homo sapiens 3.0 nM
Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay Homo sapiens 2.0 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 91.64 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.95 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.69 %
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 2.67 % 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 1.64 % 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 1.64 % 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 2.67 %

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2392545
FDA SRS 3831VFM1ZB
PDB 1J4
PubChem 53357478
SureChEMBL SCHEMBL1560793
ZINC ZINC000043203898