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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104475
CHEMBL2104475
Compound Name CEFOVECIN SODIUM
ChEMBL Synonyms UK-287,074-02 | CEFOVECIN SODIUM
Max Phase 0
Trade Names
Molecular Formula C17H18N5NaO6S2

Additional synonyms for CHEMBL2104475 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])[C@@ ...
Download SMILES
Standard InChI InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23 ...
Download InChI
Standard InChI Key QRIBXVGHDLFNNE-BMCBYEKFSA-M

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104475

Molecule Features

CHEMBL2104475 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:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104475. 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 0.963
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.402

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.873
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.218
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
453.5 453.0777 -0.01 6 156.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 0 11 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.78 1.7 -.2 -3.94 1 30 0.31

Structural Alerts

There are 13 structural alerts for CHEMBL2104475. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QRIBXVGHDLFNNE-BMCBYEKFSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104475



PubChem 23670874 101195474

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