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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL222813
CHEMBL222813
Compound Name ZANAMIVIR
ChEMBL Synonyms RELENZA | GR 121167X | GG167 | GR-121167 | Zanamivir | ZANAMIVIR
Max Phase 4 (Approved)
Trade Names RELENZA
Molecular Formula C12H20N4O7

Additional synonyms for CHEMBL222813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C ...
Download SMILES
Standard InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22) ...
Download InChI
Standard InChI Key ARAIBEBZBOPLMB-UFGQHTETSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL222813

Molecule Features

CHEMBL222813 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Neuraminidase inhibitor Neuraminidase DailyMed
Neuraminidase inhibitor Neuraminidase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
INFLUENZA, HUMAND007251EFO:0001669INFLUENZA INFECTION3ClinicalTrials

Clinical Data

ClinicalTrials.gov ZANAMIVIR
The Cochrane Collaboration ZANAMIVIR

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 CHEMBL222813. 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
CHEMBL3377 Neuraminidase Influenza B virus (strain B/Lee/1940) 1.000
CHEMBL1667684 Neuraminidase Influenza A virus 1.000
CHEMBL2051 Neuraminidase Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 1.000
CHEMBL3559643 Neuraminidase Influenza A virus (strain A/USSR/90/1977 H1N1) 1.000
CHEMBL204 Thrombin Homo sapiens 0.295

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3377 Neuraminidase Influenza B virus (strain B/Lee/1940) 1.000
CHEMBL1667684 Neuraminidase Influenza A virus 1.000
CHEMBL2051 Neuraminidase Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 1.000
CHEMBL3559643 Neuraminidase Influenza A virus (strain A/USSR/90/1977 H1N1) 1.000
CHEMBL204 Thrombin Homo sapiens 0.690

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
332.3 332.1332 -3.4 7 198.21 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 8 1 11 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.82 11.26 -1.87 -4.36 0 23 0.17

Structural Alerts

There are 5 structural alerts for CHEMBL222813. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AH - Neuraminidase inhibitors
J05AH01 - zanamivir

ChemSpider ChemSpider:ARAIBEBZBOPLMB-UFGQHTETSA-N
DailyMed zanamivir
PubChem SID: 144205743 SID: 170464662
Wikipedia Zanamivir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL222813



ACToR 139110-80-8
BindingDB 50330326 4934
Brenda 2693
ChEBI 50663
DrugBank DB00558
DrugCentral 2859
eMolecules 31590542
EPA CompTox Dashboard DTXSID0023749
FDA SRS L6O3XI777I
Human Metabolome Database HMDB0014698
IBM Patent System 07CE487194CF3325E3C92D26F82C44F8
KEGG Ligand C08095
MolPort MolPort-020-313-391
Nikkaji J680.760G
PDBe ZMR
PharmGKB PA164740891
PubChem 60855
PubChem: Drugs of the Future 12014758
PubChem: Thomson Pharma 14851079 14801980
Selleck zanamivir-relenza
SureChEMBL SCHEMBL9501
ZINC ZINC000003918138

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