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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL474579
CHEMBL474579
Compound Name CEFOTETAN
ChEMBL Synonyms CEFOTETAN SODIUM | Yamatetan | CEFOTETAN DISODIUM | YM-09330 | Cefotan | ICI 156,834 | CEFOTETAN | CEFOTAN
Max Phase 4 (Approved)
Trade Names CEFOTAN | Yamatetan | Cefotan | CEFOTETAN
Molecular Formula C17H17N7O8S4

Additional synonyms for CHEMBL474579 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C ...
Download SMILES
Standard InChI InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17 ...
Download InChI
Standard InChI Key SRZNHPXWXCNNDU-IXOPCIAXSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL474579

Molecule Features

CHEMBL474579 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteomyelitisD010019EFO:0003102osteomyelitis0ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov CEFOTETAN
The Cochrane Collaboration CEFOTETAN

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 CHEMBL474579. 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
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.990
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.976
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.807
CHEMBL2407 Elastase 2A Sus scrofa 0.593
CHEMBL5031 Beta-lactamase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) 0.487
CHEMBL5747 CREB-binding protein Homo sapiens 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4114 Beta-lactamase Staphylococcus aureus 1.000
CHEMBL3499 Beta-lactamase class C Enterobacter cloacae 0.968
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.718
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.688
CHEMBL2407 Elastase 2A Sus scrofa 0.239

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
575.6 575.0021 -1.4 9 219.93 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 4 2 15 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.69 .67 1.32 -3.43 1 36 0.07

Structural Alerts

There are 11 structural alerts for CHEMBL474579. 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
J01DC - Second-generation cephalosporins
J01DC05 - cefotetan

ChemSpider ChemSpider:SRZNHPXWXCNNDU-IXOPCIAXSA-N
DailyMed cefotetan disodium
PubChem SID: 144204232 SID: 56463651
Wikipedia Cefotetan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL474579



ACToR 69712-56-7
BindingDB 80643
Brenda 32167
ChEBI 3499
ChemicalBook CB1152489
DrugBank DB01330
DrugCentral 547
eMolecules 36755825
EPA CompTox Dashboard DTXSID1022762
Human Metabolome Database HMDB0015425
KEGG Ligand C06886
MolPort MolPort-005-935-573
Nikkaji J34.283A
PubChem: Thomson Pharma 15359621
SureChEMBL SCHEMBL61376

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