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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2303613
CHEMBL2303613
Compound Name CEFODIZIME
ChEMBL Synonyms THR 221 [AS SODIUM] | S 77 1221 B [AS SODIUM] | CEFODIZIME SODIUM | HR 221 [AS SODIUM] | Cefodizime | TIMECEF
Max Phase 4 (Approved)
Trade Names TIMECEF
Molecular Formula C20H20N6O7S4

Additional synonyms for CHEMBL2303613 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC ...
Download SMILES
Standard InChI InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4 ...
Download InChI
Standard InChI Key XDZKBRJLTGRPSS-BGZQYGJUSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2303613

Molecule Features

CHEMBL2303613 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial penicillin-binding protein inhibitor Bacterial penicillin-binding protein PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov CEFODIZIME
The Cochrane Collaboration CEFODIZIME

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2303613. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.996
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.994
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.781
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.282

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.970
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.293

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
584.7 584.0276 1 10 197.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 4 2 13 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.47 1.7 .52 -4.26 2 37 0.13

Structural Alerts

There are 14 structural alerts for CHEMBL2303613. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01D - OTHER BETA-LACTAM ANTIBACTERIALS
J01DD - Third-generation cephalosporins
J01DD09 - cefodizime

ChemSpider ChemSpider:XDZKBRJLTGRPSS-BGZQYGJUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2303613



ACToR 69739-16-8
BindingDB 50422690
Brenda 9814
ChEBI 63214
ChemicalBook CB6299020
DrugCentral 541
EPA CompTox Dashboard DTXSID2022757
FDA SRS Z31298J4HQ
Human Metabolome Database HMDB0041850
Nikkaji J22.238K
PubChem 5361871
PubChem: Drugs of the Future 12013041
PubChem: Thomson Pharma 15458121
SureChEMBL SCHEMBL151101
ZINC ZINC000003830421

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XDZKBRJLTGRPSS-BGZQYGJUSA-N spacer
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