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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1623765
CHEMBL1623765
Compound Name ALPHAPRODINE
ChEMBL Synonyms NISENTIL | ALPHAPRODINE | ALPHAPRODINE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C16H23NO2

Additional synonyms for CHEMBL1623765 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)OC1(CCN(C)CC1C)c2ccccc2
Standard InChI InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17 ...
Download InChI
Standard InChI Key UVAZQQHAVMNMHE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1623765

Molecule Features

CHEMBL1623765 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ALPHAPRODINE
The Cochrane Collaboration ALPHAPRODINE

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 CHEMBL1623765. 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
CHEMBL236 Delta opioid receptor Homo sapiens 0.999
CHEMBL233 Mu opioid receptor Homo sapiens 0.999
CHEMBL237 Kappa opioid receptor Homo sapiens 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.914
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.874
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.731
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.576
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.278
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.272



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 0.999
CHEMBL237 Kappa opioid receptor Homo sapiens 0.998
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.954
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.907
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.744
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.708
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.690
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.621
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.299

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
261.4 261.1729 2.81 3 29.54 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.34 2.49 2.22 1 19 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL1623765. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UVAZQQHAVMNMHE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1623765



eMolecules 1398931
IBM Patent System C863BF1DA936FB83A1C7B3D035E722A1
Mcule MCULE-1052845766
Nikkaji J4.196C
PubChem 6471
PubChem: Thomson Pharma 15343373
SureChEMBL SCHEMBL25054

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