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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL291157
CHEMBL291157
Compound Name ROSOXACIN
ChEMBL Synonyms WIN 35,213 | ROSOXACIN | ROXADYL | ERADACIN | ACROSOXACIN
Max Phase 4 (Approved)
Trade Names ERADACIN | ROXADYL
Molecular Formula C17H14N2O3

Additional synonyms for CHEMBL291157 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C(=O)O)C(=O)c2ccc(cc12)c3ccncc3
Standard InChI InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9 ...
Download InChI
Standard InChI Key XBPZXDSZHPDXQU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL291157

Molecule Features

CHEMBL291157 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov ROSOXACIN
The Cochrane Collaboration ROSOXACIN

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 CHEMBL291157. 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
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.999
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.642
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.408

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.981
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.265
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.3 294.1004 2.78 3 72.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.48 4.62 .57 -1.46 3 22 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL291157. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01M - QUINOLONE ANTIBACTERIALS
J01MB - Other quinolones
J01MB01 - rosoxacin

ChemSpider ChemSpider:XBPZXDSZHPDXQU-UHFFFAOYSA-N
Wikipedia Rosoxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL291157



ACToR 40034-42-2
ChEBI 131715
DrugBank DB00817
DrugCentral 83
eMolecules 35864286
EPA CompTox Dashboard DTXSID90193091
FDA SRS 3Y1OT3J4NW
Human Metabolome Database HMDB0014955
IBM Patent System 0C6F0B9551C5F211F4E67B067CF0A0A8
Nikkaji J16.414C
PharmGKB PA164776843
PubChem 287180
PubChem: Drugs of the Future 12015534
PubChem: Thomson Pharma 14775839
SureChEMBL SCHEMBL135645
ZINC ZINC000000002042

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