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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279260
CHEMBL279260
Compound Name RAFABEGRON
ChEMBL Synonyms AJ-9677 | AD-9677 | TAK-677 | RAFABEGRON
Max Phase 2
Trade Names
Molecular Formula C21H23ClN2O4

Additional synonyms for CHEMBL279260 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c3cccc(Cl)c3
Standard InChI InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14) ...
Download InChI
Standard InChI Key FHEYFIGWYQJVDR-ACJLOTCBSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL279260

Molecule Features

CHEMBL279260 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-3 adrenergic receptor agonist Beta-3 adrenergic receptor PubMed

Clinical Data

ClinicalTrials.gov RAFABEGRON
The Cochrane Collaboration RAFABEGRON

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 CHEMBL279260. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.674

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.995

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
402.9 402.1346 3.54 9 94.58 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.3 8.95 3.23 .72 3 28 0.44

Structural Alerts

There are no structural alerts for CHEMBL279260

Compound Cross References

ChemSpider ChemSpider:FHEYFIGWYQJVDR-ACJLOTCBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279260



ACToR 244081-42-3
BindingDB 50126069
EPA CompTox Dashboard DTXSID80179162
FDA SRS LN3E1Q0SU2
IBM Patent System F9662199C7B9A1B59606AA43BF254E5A
Nikkaji J1.723.208H
PubChem 5493324
PubChem: Thomson Pharma 14879295 14830636
SureChEMBL SCHEMBL678589
ZINC ZINC000003952725

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