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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1908372
CHEMBL1908372
Compound Name CEFBUPERAZONE
ChEMBL Synonyms CEFBUPERAZONE | BMY-25182 | T-1982 | CEFBUPERAZONE SODIUM
Max Phase 0
Trade Names
Molecular Formula C22H29N9O9S2

Additional synonyms for CHEMBL1908372 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1CCN(C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@]2(OC)[C@H]3SCC(=C(N ...
Download SMILES
Standard InChI InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23 ...
Download InChI
Standard InChI Key SMSRCGPDNDCXFR-CYWZMYCQSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1908372

Molecule Features

CHEMBL1908372 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 CEFBUPERAZONE
The Cochrane Collaboration CEFBUPERAZONE

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 CHEMBL1908372. 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
CHEMBL2407 Elastase 2A Sus scrofa 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999
CHEMBL4143 Calpain 2 Sus scrofa 0.771
CHEMBL5747 CREB-binding protein Homo sapiens 0.426

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2407 Elastase 2A Sus scrofa 1.000
CHEMBL2065 Beta-lactamase TEM Escherichia coli 1.000
CHEMBL4114 Beta-lactamase Staphylococcus aureus 0.996
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.985
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.496
CHEMBL3499 Beta-lactamase class C Enterobacter cloacae 0.312

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
627.7 627.153 -2.84 10 229.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 4 2 18 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.65 .67 -1.55 -5.26 1 42 0.09

Structural Alerts

There are 9 structural alerts for CHEMBL1908372. 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
J01DC13 - cefbuperazone

ChemSpider ChemSpider:SMSRCGPDNDCXFR-CYWZMYCQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1908372



ACToR 76610-84-9
ChEBI 135856
DrugCentral 3072
FDA SRS T0785J3X40
MolPort MolPort-020-001-093
Nikkaji J34.489C
PubChem 127527
SureChEMBL SCHEMBL49833
ZINC ZINC000004215229

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