LORACARBEF

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Trade Names
Synonyms
Status
Molecule Category Mixture
ATC J01DC08
UNII 3X11EVM5SU
EPA CompTox DTXSID5048718

Structure

InChI Key JAPHQRWPEGVNBT-UTUOFQBUSA-N
Smiles N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChI
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16ClN3O4
Molecular Weight 349.77
AlogP 0.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 112.73
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Bioactivity

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR DailyMed Wikipedia
Assay Description Organism Bioactivity Reference
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 32.92 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.562 %
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 0.05 % 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 0.05 %

Cross References

Resources Reference
ChEMBL CHEMBL1200610
FDA SRS 3X11EVM5SU
PubChem 5284584
SureChEMBL SCHEMBL34152
ChEBI 47544
ChEMBL CHEMBL1013
DrugBank DB00447
DrugCentral 1603
FDA SRS W72I5ZT78Z
Human Metabolome Database HMDB0014590
PubChem 5284584
SureChEMBL SCHEMBL34153
ZINC ZINC000001530993
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