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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL295619
CHEMBL295619
Compound Name RUFLOXACIN
ChEMBL Synonyms MF 934 | RUFLOXACIN
Max Phase 0
Trade Names
Molecular Formula C17H18FN3O3S

Additional synonyms for CHEMBL295619 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4CCSc2c34)C(=O)O
Standard InChI InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-1 ...
Download InChI
Standard InChI Key NJCJBUHJQLFDSW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL295619

Molecule Features

CHEMBL295619 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov RUFLOXACIN
The Cochrane Collaboration RUFLOXACIN

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 CHEMBL295619. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4088 Topoisomerase IV subunit A Staphylococcus aureus 0.358

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
363.4 363.1053 1.7 2 65.78 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.21 7.28 1.85 -.32 2 25 0.88

Structural Alerts

There are 2 structural alerts for CHEMBL295619. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01M - QUINOLONE ANTIBACTERIALS
J01MA - Fluoroquinolones
J01MA10 - rufloxacin

ChemSpider ChemSpider:NJCJBUHJQLFDSW-UHFFFAOYSA-N
PubChem SID: 26719881 SID: 49681571 SID: 50105208
Wikipedia Rufloxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL295619



ACToR 101363-10-4
ChEBI 8909
DrugBank DB13772
DrugCentral 2412
eMolecules 4746963 30339609
EPA CompTox Dashboard DTXSID6048412
FDA SRS Y521XM2900
Human Metabolome Database HMDB0042009
IBM Patent System AF5618B3615CA9C4D5536818CC1F25B5
KEGG Ligand C11240
LINCS LSM-5715
Mcule MCULE-5568830828
MolPort MolPort-001-738-685 MolPort-000-770-032
NIH Clinical Collection SAM001246726
Nikkaji J365.971B
PubChem 4979271 58258
PubChem: Thomson Pharma 14803573
SureChEMBL SCHEMBL135502
ZINC ZINC000000538328

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