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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104456
CHEMBL2104456
Compound Name CEFAZAFLUR SODIUM
ChEMBL Synonyms CEFAZAFLUR SODIUM | SK&F 59962
Max Phase 0
Trade Names
Molecular Formula C13H12F3N6NaO4S3

Additional synonyms for CHEMBL2104456 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O ...
Download SMILES
Standard InChI InChI=1S/C13H13F3N6O4S3.Na/c1-21-12(18-19-20-21)28-3-5-2-27- ...
Download InChI
Standard InChI Key OTPDSOBPIAYYBT-YZUKSGEXSA-M

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104456

Molecule Features

CHEMBL2104456 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 CHEMBL2104456. 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 0.898
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.698
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.407
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.304

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.324
CHEMBL4114 Beta-lactamase Staphylococcus aureus 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
470.5 470.0113 0.29 7 130.31 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.62 .67 .59 -3.13 1 29 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL2104456. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTPDSOBPIAYYBT-YZUKSGEXSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104456



ACToR 52123-49-6
FDA SRS 8NJ5RWV39D
Nikkaji J9.783G
PubChem 102090438 23702658
PubChem: Drugs of the Future 22395362
SureChEMBL SCHEMBL192567

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