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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103931
CHEMBL2103931
Compound Name CEFQUINOME SULFATE
ChEMBL Synonyms CEFQUINOME SULFATE | HR111V-SULFATE
Max Phase 0
Trade Names
Molecular Formula C23H26N6O9S3

Additional synonyms for CHEMBL2103931 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-])C[n+]3cccc ...
Download SMILES
Standard InChI InChI=1S/C23H24N6O5S2.H2O4S/c1-34-27-16(14-11-36-23(24)25-14 ...
Download InChI
Standard InChI Key KYOHRXSGUROPGY-OFNLCGNNSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103931

Molecule Features

CHEMBL2103931 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:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103931. 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 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.723
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.636

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
528.6 528.125 -0.65 7 153.92 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 1 11 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.43 1.7 -1.55 -1 2 36 0.21

Structural Alerts

There are 16 structural alerts for CHEMBL2103931. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KYOHRXSGUROPGY-OFNLCGNNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103931



ChemicalBook CB31012058
FDA SRS 3858K104DQ
MolPort MolPort-023-278-928 MolPort-023-219-658
PubChem 57345845 9577261
SureChEMBL SCHEMBL988522

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