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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1232
CHEMBL1232
Compound Name ERTAPENEM SODIUM
ChEMBL Synonyms ERTAPENEM SODIUM | MK-0826 | Invanz
Max Phase 4 (Approved)
Trade Names INVANZ
Molecular Formula C22H24N3NaO7S

Additional synonyms for CHEMBL1232 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C ...
Download SMILES
Standard InChI InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22 ...
Download InChI
Standard InChI Key ZXNAQFZBWUNWJM-HRXMHBOMSA-M

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1232

Molecule Features

CHEMBL1232 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetic FootD017719EFO:1001459diabetic foot3ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
ClinicalTrials
SepsisD018805HP:0100806sepsis3ClinicalTrials
Urinary Tract InfectionsD014552EFO:0003103urinary tract infection3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov ERTAPENEM SODIUM
The Cochrane Collaboration ERTAPENEM SODIUM

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 CHEMBL1232. 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 0.805

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.958

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
475.5 475.1413 0.94 7 156.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.03 7.79 -.72 -4.54 1 33 0.36

Structural Alerts

There are 4 structural alerts for CHEMBL1232. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZXNAQFZBWUNWJM-HRXMHBOMSA-M
DailyMed ertapenem sodium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1232



ACToR 153773-82-1
ChEBI 60070
ChemicalBook CB11238838
FDA SRS 2T90KE67L0
MolPort MolPort-023-299-459 MolPort-019-992-343
PubChem 11145493 23674512 23721821 73415768
PubChem: Drugs of the Future 12015052
PubChem: Thomson Pharma 16223513 16817872
SureChEMBL SCHEMBL102761

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