CABOTEGRAVIR

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Synonyms
Status
Molecule Category UNKNOWN
ATC J05AJ04
UNII HMH0132Z1Q
EPA CompTox DTXSID50146982

Structure

InChI Key WCWSTNLSLKSJPK-LKFCYVNXSA-N
Smiles C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChI
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17F2N3O5
Molecular Weight 405.36
AlogP 0.96
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.87
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 integrase inhibitor INHIBITOR EMA PubMed FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 3 - - -
Assay Description Organism Bioactivity Reference
Antiviral activity against Human immunodeficiency virus 1 3B infected in human MT4 cells after 4 to 5 days by bioluminescence assay Human immunodeficiency virus 1 1.3 nM
Antiviral activity against Human immunodeficiency virus 1 Ba-L infected human PBMC after 7 days by [methyl-3H]dTTP incorporation assay Human immunodeficiency virus 1 0.2 nM
Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substrate preincubated for 60 mins prior to substrate addition measured after 25 to 45 mins Human immunodeficiency virus 1 3.0 nM
Antiviral activity against pseudo Human immunodeficiency virus infected in HEK293T cells after 2 days in presence of human serum albumin Human immunodeficiency virus 30.0 nM
Antiviral activity against pseudo Human immunodeficiency virus infected in HEK293T cells after 2 days Human immunodeficiency virus 0.5 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 -3.27 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.27 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.954 %
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 0.35 % 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 0.22 % 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 0.35 % 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 0.22 %

Related Entries

Cross References

Resources Reference
ChEBI 172944
ChEMBL CHEMBL2403238
DrugBank DB11751
FDA SRS HMH0132Z1Q
PubChem 54713659
SureChEMBL SCHEMBL82803
ZINC ZINC000096927633
CONTENTS