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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3989826
CHEMBL3989826
Compound Name OXYCODONE TEREPHTHALATE
ChEMBL Synonyms OXYCODONE TEREPHTHALATE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C44H48N2O12

Additional synonyms for CHEMBL3989826 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O.CO ...
Download SMILES
Standard InChI InChI=1S/2C18H21NO4.C8H6O4/c2*1-19-8-7-17-14-10-3-4-12(22-2) ...
Download InChI
Standard InChI Key BTEYIHUKHHAVAN-KDKWOIFOSA-N

Sources

  • Orange Book
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL3989826

Molecule Features

CHEMBL3989826 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Mu opioid receptor agonist Mu opioid receptor DailyMed

Clinical Data

ClinicalTrials.gov OXYCODONE TEREPHTHALATE
The Cochrane Collaboration OXYCODONE TEREPHTHALATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3989826. 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
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.922



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL1795167 Toll-like receptor 4 Mus musculus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.949
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.593
CHEMBL3638334 Opioid growth factor receptor-like protein 1 Homo sapiens 0.348

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
315.4 315.1471 1.05 1 59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.13 7.57 1.59 1.13 1 23 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL3989826. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTEYIHUKHHAVAN-KDKWOIFOSA-N
DailyMed oxycodone terephthalate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3989826



FDA SRS M04XWV43UF
PubChem 23724882

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