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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL157548
CHEMBL157548
Compound Name DANOFLOXACIN
ChEMBL Synonyms DANOFLOXACIN MESYLATE | CP-76,136-27 | DANOFLOXACIN
Max Phase 0
Trade Names
Molecular Formula C19H20FN3O3

Additional synonyms for CHEMBL157548 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C[C@@H]2C[C@H]1CN2c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5
Standard InChI InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5 ...
Download InChI
Standard InChI Key QMLVECGLEOSESV-RYUDHWBXSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL157548

Molecule Features

CHEMBL157548 compound icon
Drug Type:Synthetic Small Molecule 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 DANOFLOXACIN
The Cochrane Collaboration DANOFLOXACIN

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 CHEMBL157548. 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
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.995

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4088 Topoisomerase IV subunit A Staphylococcus aureus 1.000
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.994

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
357.4 357.1489 2.07 3 65.78 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.43 9 1.81 -.07 2 26 0.91

Structural Alerts

There are 2 structural alerts for CHEMBL157548. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QMLVECGLEOSESV-RYUDHWBXSA-N
PubChem SID: 144205730 SID: 170466637 SID: 26757967
Wikipedia Danofloxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL157548



ACToR 112398-08-0
eMolecules 30513152
EPA CompTox Dashboard DTXSID0046432
FDA SRS 24CU1YS91D
IBM Patent System 78DD4A9CCE9DE2DD6C017F02C8CD1B9A
MolPort MolPort-006-822-622
Nikkaji J456.660B
PubChem 25273623 71335
PubChem: Thomson Pharma 16661756
SureChEMBL SCHEMBL149627
ZINC ZINC000000607798

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