LETERMOVIR

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC J05AX18
UNII 1H09Y5WO1F
EPA CompTox DTXSID40238683

Structure

InChI Key FWYSMLBETOMXAG-QHCPKHFHSA-N
Smiles COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChI
InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28F4N4O4
Molecular Weight 572.56
AlogP 5.71
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 77.84
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Bioactivity

Mechanism of Action Action Reference
DNA terminase inhibitor INHIBITOR FDA
Assay Description Organism Bioactivity Reference
Antiviral activity against human cytomegalovirus infected in human MRC5 cells after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 4.5 nM
Antiviral activity against human cytomegalovirus infected in HEL299 cells after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 3.5 nM
Antiviral activity against human cytomegalovirus infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 3.5 nM
Antiviral activity against human cytomegalovirus infected in human HS27 cells after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 5.6 nM
Antiviral activity against human cytomegalovirus RV-HG infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 4.9 nM
Antiviral activity against human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 3.8 nM
Antiviral activity against human cytomegalovirus AD169 infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 strain AD169 5.0 nM
Antiviral activity against human cytomegalovirus Davis infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 4.0 nM
Antiviral activity against human cytomegalovirus infected in NHLF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 5.0 nM
Antiviral activity against 0.003 MOI human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 1.3 nM
Antiviral activity against 0.001 MOI human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 1.5 nM
Antiviral activity against 0.03 MOI human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 2.9 nM
Antiviral activity against 0.1 MOI human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 3.4 nM
Antiviral activity against 0.3 MOI human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 3.6 nM
Antiviral activity against 1 MOI human cytomegalovirus AD169 infected in NHDF after 7 days by GFP-based fluorescent reduction assay Human herpesvirus 5 strain AD169 4.2 nM
Antiviral activity against ganciclovir-resistant human cytomegalovirus AD169 UL97 M460I infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 strain AD169 3.9 nM
Antiviral activity against human cytomegalovirus isolate Se infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 3.1 nM
Antiviral activity against human cytomegalovirus isolate Ba infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 5.8 nM
Antiviral activity against human cytomegalovirus isolate La infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 3.4 nM
Antiviral activity against human cytomegalovirus isolate 472 infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 1.8 nM
Antiviral activity against human cytomegalovirus isolate E16415S infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 2.6 nM
Antiviral activity against ganciclovir-resistant human cytomegalovirus isolate E17251S infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 6.1 nM
Antiviral activity against ganciclovir-resistant human cytomegalovirus isolate 1947R infected in NHDF assessed as inhibition of virus-induced cytopathic effect after 6 to 7 days by giemsa staining Human herpesvirus 5 2.3 nM
Antiviral activity against Cytomegalovirus AD-169 infected in HEL cells assessed as reduction of virus-induced cytopathogenicity Cytomegalovirus 4.6 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 8.47 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.075 %
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 0.5 % 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 0.5 %
Antiviral activity against human Cytomegalovirus UL56 infected in human MRC5 cells assessed as reduction in infection rate incubated for 6 days by Hoechst 33342 staining based microscopic analysis Human betaherpesvirus 5 4.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1241951
DrugBank DB12070
DrugCentral 5262
FDA SRS 1H09Y5WO1F
PubChem 45138674
SureChEMBL SCHEMBL379403
ZINC ZINC000100369359
CONTENTS