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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105747
CHEMBL2105747
Compound Name TOZADENANT
ChEMBL Synonyms SYN115 | RO4494351 | A2A (3) | RO4494351-002 | RO4494351-000 | TOZADENANT
Max Phase 3
Trade Names
Molecular Formula C19H26N4O4S

Additional synonyms for CHEMBL2105747 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
Standard InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-1 ...
Download InChI
Standard InChI Key XNBRWUQWSKXMPW-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105747

Molecule Features

CHEMBL2105747 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine A2a receptor antagonist Adenosine A2a receptor Other PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Parkinson DiseaseD010300EFO:0002508Parkinson's disease3ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence0ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov TOZADENANT
The Cochrane Collaboration TOZADENANT

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 CHEMBL2105747. 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
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.236

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
406.5 406.1675 2.52 3 87.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.51 - 2 28 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL2105747. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XNBRWUQWSKXMPW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105747



BindingDB 50011294
DrugBank DB12203
FDA SRS D9K857J81I
Guide to Pharmacology 5611
IBM Patent System E59249634B991DF737D81D6FD20E1F9E
MolPort MolPort-023-332-834
Nikkaji J3.144.088B
PDBe 9XW
PubChem 11618368
PubChem: Thomson Pharma 16721298
SureChEMBL SCHEMBL1628246
ZINC ZINC000013986943

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