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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104469
CHEMBL2104469
Compound Name CEFDALOXIME
ChEMBL Synonyms Cefdaloxime
Max Phase 0
Trade Names
Molecular Formula C14H15N5O6S2

Additional synonyms for CHEMBL2104469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3csc(N)n3)C2=O)C(= ...
Download SMILES
Standard InChI InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13 ...
Download InChI
Standard InChI Key HOGISBSFFHDTRM-GHXIOONMSA-N

Molecule Features

CHEMBL2104469 compound icon
Drug Type:Natural Product Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 14 structural alerts for CHEMBL2104469. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104469

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104469. 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 0.999
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.997
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.980
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.434

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.832
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.751
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.484
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.348

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
413.4 413.0464 -0.92 6 220.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 11 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.1 4.27 4.19 1 27 0.19

Compound Cross References

ChemSpider ChemSpider:HOGISBSFFHDTRM-GHXIOONMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104469



ACToR 139949-08-9
FDA SRS 6856HDT30F
Nikkaji J475.815C
PubChem 9571072
PubChem: Thomson Pharma 14928978
SureChEMBL SCHEMBL417201

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