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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172928
CHEMBL1172928
Compound Name RADAFAXINE
ChEMBL Synonyms GW353162A | RADAFAXINE | RADAFAXINE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C13H18ClNO2

Additional synonyms for CHEMBL1172928 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2
Standard InChI InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11 ...
Download InChI
Standard InChI Key RCOBKSKAZMVBHT-TVQRCGJNSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1172928

Molecule Features

CHEMBL1172928 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

Clinical Data

ClinicalTrials.gov RADAFAXINE
The Cochrane Collaboration RADAFAXINE

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 CHEMBL1172928. 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
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.976
CHEMBL287 Sigma opioid receptor Homo sapiens 0.949
CHEMBL208 Progesterone receptor Homo sapiens 0.944
CHEMBL2014 Nociceptin receptor Homo sapiens 0.896
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.996
CHEMBL287 Sigma opioid receptor Homo sapiens 0.969
CHEMBL208 Progesterone receptor Homo sapiens 0.961
CHEMBL2014 Nociceptin receptor Homo sapiens 0.933
CHEMBL240 HERG Homo sapiens 0.728
CHEMBL233 Mu opioid receptor Homo sapiens 0.501
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.364
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.323
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.252
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.7 255.1026 2.27 1 41.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.9 7.65 3.58 3.11 1 17 0.81

Structural Alerts

There are no structural alerts for CHEMBL1172928

Compound Cross References

ChemSpider ChemSpider:RCOBKSKAZMVBHT-TVQRCGJNSA-N
Wikipedia Radafaxine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172928



ACToR 192374-14-4
BindingDB 50322532
DrugBank DB11790
eMolecules 31228869
FDA SRS Q47741214K
IBM Patent System E39D7E0BCE45AA3D7E56E46DD5A01507
Nikkaji J1.493.314J
PubChem 9795056
PubChem: Thomson Pharma 14750010 14774504
SureChEMBL SCHEMBL48964
ZINC ZINC000005377133

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