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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108821
CHEMBL108821
Compound Name SITAFLOXACIN
ChEMBL Synonyms SITAFLOXACIN | DU-6859A
Max Phase 2
Trade Names
Molecular Formula C19H18ClF2N3O3

Additional synonyms for CHEMBL108821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@@H]5F)c4c3 ...
Download SMILES
Standard InChI InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15 ...
Download InChI
Standard InChI Key PNUZDKCDAWUEGK-CYZMBNFOSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL108821

Molecule Features

CHEMBL108821 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 SITAFLOXACIN
The Cochrane Collaboration SITAFLOXACIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
409.8 409.1005 2.7 3 88.56 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.39 9.22 2.62 .6 2 28 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL108821. 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
J01MA21 - sitafloxacin

ChemSpider ChemSpider:PNUZDKCDAWUEGK-CYZMBNFOSA-N
Wikipedia Sitafloxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108821



ACToR 127254-10-8
Brenda 9356
ChEBI 4304
ChemicalBook CB92484834
DrugCentral 2449
eMolecules 31231724
FDA SRS 3GJC60U4Q8
IBM Patent System 0B3AA484E31CB23506AE0A812120B0E8
MolPort MolPort-005-935-607
Nikkaji J482.678G
PubChem 40466933 461399
PubChem: Thomson Pharma 14831017 14831016
SureChEMBL SCHEMBL74553
ZINC ZINC000003795983

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