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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL603
CHEMBL603
Compound Name ZAFIRLUKAST
ChEMBL Synonyms ACCOLATE | ICI 204,219 | ZAFIRLUKAST
Max Phase 4 (Approved)
Trade Names ACCOLATE | ZAFIRLUKAST
Molecular Formula C31H33N3O6S

Additional synonyms for CHEMBL603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O) ...
Download SMILES
Standard InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35) ...
Download InChI
Standard InChI Key YEEZWCHGZNKEEK-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • 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


CHEMBL603

Molecule Features

CHEMBL603 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cysteinyl leukotriene receptor 1 antagonist Cysteinyl leukotriene receptor 1 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
AsthmaD001249EFO:0000270asthma4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov ZAFIRLUKAST
The Cochrane Collaboration ZAFIRLUKAST

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 CHEMBL603. 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
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 1.000
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.749
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.562

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.579
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.560

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
575.7 575.209 5.7 8 115.73 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 2 9 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.94 .73 5.04 3.17 4 41 0.28

Structural Alerts

There are 2 structural alerts for CHEMBL603. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DC - Leukotriene receptor antagonists
R03DC01 - zafirlukast

ChemSpider ChemSpider:YEEZWCHGZNKEEK-UHFFFAOYSA-N
DailyMed zafirlukast
PubChem SID: 144205729 SID: 170464673 SID: 26719823 SID: 26757966 SID: 49681658
Wikipedia Zafirlukast

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL603



ACToR 107753-78-6
BindingDB 50009073
ChEBI 10100
ChemicalBook CB8703479
DrugBank DB00549
DrugCentral 2855
eMolecules 1989568
EPA CompTox Dashboard DTXSID5023746
FDA SRS XZ629S5L50
Guide to Pharmacology 3322
Human Metabolome Database HMDB0014689
IBM Patent System D4CEF261C5605701AB2B5FA81A73EB09
KEGG Ligand C07206
LINCS LSM-5792
Mcule MCULE-2053856450
MolPort MolPort-003-850-873
NIH Clinical Collection SAM001246577
Nikkaji J322.324H
PharmGKB PA451949
PubChem 5717
PubChem: Drugs of the Future 12014035
PubChem: Thomson Pharma 14788829
Selleck Zafirlukast(Accolate)
SureChEMBL SCHEMBL4175
ZINC ZINC000000896717

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