CEFDINIR

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC J01DD15
UNII CI0FAO63WC
EPA CompTox DTXSID8046084

Structure

InChI Key RTXOFQZKPXMALH-GHXIOONMSA-N
Smiles C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChI
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N5O5S2
Molecular Weight 395.42
AlogP -0.17
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 158.21
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Bioactivity

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed PubMed DailyMed Wikipedia Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 79
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 11600 - - -
Assay Description Organism Bioactivity Reference
PUBCHEM_BIOASSAY: Luminescence-based Microorganism Dose Response HTS to Identify Inhibitors of E. Coli Growth. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] None 521.0 nM
TP_TRANSPORTER: inhibition of Gly-Sar uptake (Gly-Sar: 20 uM, Cefdinir: 10000 uM) in PEPT1-expressing HeLa cells None 31.0 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 92.13 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 78.64 %
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 4.53 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -16.71 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.964 %
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 0.06 % 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 -0.04 % 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 -0.04 % 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 0.06 %

Related Entries

Cross References

Resources Reference
ChEBI 3485
ChEMBL CHEMBL927
DrugBank DB00535
DrugCentral 533
FDA SRS CI0FAO63WC
Human Metabolome Database HMDB0014675
KEGG C08110
PharmGKB PA164768739
PubChem 6915944
SureChEMBL SCHEMBL36995
ZINC ZINC000003927198
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