CEPHRADINE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
UNII 9YA6SX5S4D
EPA CompTox DTXSID4022785

Structure

InChI Key RDLPVSKMFDYCOR-UEKVPHQBSA-N
Smiles CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChI
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O4S
Molecular Weight 349.41
AlogP 0.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 112.73
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 24.0

Bioactivity

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 100
Assay Description Organism Bioactivity Reference
Inhibition of electric eel AChE at 2 mg/ml by Ellman's method Electrophorus electricus -0.38 %
Inhibition of horse BChE at 2 mg/ml by Ellman's method Equus caballus -11.72 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 100.4 %
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 -2.7 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 0.1808 %
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 0.16 % 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 0.16 %

Cross References

Resources Reference
ChEBI 3547
ChEMBL CHEMBL1604
DrugBank DB01333
DrugCentral 576
FDA SRS 9YA6SX5S4D
Human Metabolome Database HMDB0015428
Guide to Pharmacology 4830
KEGG C06897
PharmGKB PA448890
SureChEMBL SCHEMBL3244
ZINC ZINC000003830515
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