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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105953
CHEMBL2105953
Compound Name CEFTERAM
ChEMBL Synonyms CEFTERAM PIVOXIL | CEFTERAM
Max Phase 0
Trade Names
Molecular Formula C16H17N9O5S2

Additional synonyms for CHEMBL2105953 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)Cn3nnc(C)n3)\ ...
Download SMILES
Standard InChI InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(2 ...
Download InChI
Standard InChI Key XSPUSVIQHBDITA-RKYNPMAHSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105953

Molecule Features

CHEMBL2105953 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CEFTERAM
The Cochrane Collaboration CEFTERAM

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105953. 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
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.350

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.660
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.484
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.280

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
479.5 479.0794 -1.19 7 190.81 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 3 1 14 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.62 1.76 -.58 -4.33 2 32 0.25

Structural Alerts

There are 13 structural alerts for CHEMBL2105953. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XSPUSVIQHBDITA-RKYNPMAHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105953



ChEBI 135776
ChemicalBook CB5294866
DrugCentral 3076
FDA SRS 74CQ4Q3N63
Nikkaji J22.042F
PubChem 6537431
PubChem: Drugs of the Future 12013455
PubChem: Thomson Pharma 15504134
SureChEMBL SCHEMBL1650688
ZINC ZINC000004215263

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