RELEBACTAM

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Synonyms
Status
Molecule Category Free-form
UNII 1OQF7TT3PF

Structure

InChI Key SMOBCLHAZXOKDQ-ZJUUUORDSA-N
Smiles O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI
InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20N4O6S
Molecular Weight 348.38
AlogP -1.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 128.28
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 23.0

Bioactivity

Mechanism of Action Action Reference
Bacterial beta-lactamase TEM inhibitor INHIBITOR FDA
Assay Description Organism Bioactivity Reference
Inhibition of beta-lactamase AmpC in Pseudomonas aeruginosa assessed as inhibition of hydrolysis of nitrocefin Pseudomonas aeruginosa 465.0 nM
Inhibition of beta-lactamase KPC-2 in Klebsiella pneumoniae assessed as inhibition of hydrolysis of nitrocefin Klebsiella pneumoniae 210.0 nM
Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay. Klebsiella pneumoniae 210.0 nM
Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay. Pseudomonas aeruginosa 465.0 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 5.42 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.37 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 18.59 %
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 -0.11 % 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 -0.13 % 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 -0.11 % 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 -0.13 %

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3112741
DrugBank DB12377
DrugCentral 5342
FDA SRS 1OQF7TT3PF
Guide to Pharmacology 10852
PubChem 76900350
SureChEMBL SCHEMBL17709595
ZINC ZINC000043206319
ChEMBL CHEMBL3301605
FDA SRS Y1MYA2UHFL
Guide to Pharmacology 10852
PubChem 76900350
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