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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104099
CHEMBL2104099
Compound Name CEPHACETRILE SODIUM
ChEMBL Synonyms CEFACETRILE SODIUM | BA 36278A | CEPHACETRILE SODIUM
Max Phase 0
Trade Names
Molecular Formula C13H12N3NaO6S

Additional synonyms for CHEMBL2104099 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)[O ...
Download SMILES
Standard InChI InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3 ...
Download InChI
Standard InChI Key GXCRUTWHNMMJEK-WYUVZMMLSA-M

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104099

Molecule Features

CHEMBL2104099 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104099. 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 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.744
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.706
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.694
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.456
CHEMBL5956 Beta-lactamase SHV-1 Escherichia coli 0.292



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL2065 Beta-lactamase TEM Escherichia coli 1.000
CHEMBL3499 Beta-lactamase class C Enterobacter cloacae 0.999
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.667
CHEMBL4114 Beta-lactamase Staphylococcus aureus 0.646
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.313

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
339.3 339.0525 -0.8 5 136.8 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.67 - -1.6 -6.33 0 23 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL2104099. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GXCRUTWHNMMJEK-WYUVZMMLSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104099



ACToR 23239-41-0
ChEBI 31364
FDA SRS 87TH1FJY1N
KEGG Ligand C12691
Nikkaji J15.821F
PubChem 101289815 23668837
PubChem: Thomson Pharma 14803459
SureChEMBL SCHEMBL155717

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/GXCRUTWHNMMJEK-WYUVZMMLSA-M spacer
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