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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

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104469

Molecule Features

CHEMBL2104469 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:Unclassified

Clinical Data

ClinicalTrials.gov CEFDALOXIME
The Cochrane Collaboration CEFDALOXIME

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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.973

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 ACID


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
2.79 2.03 -1.46 -5.16 1 27 0.19

Structural Alerts

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

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
ZINC ZINC000003926191

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