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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290429
CHEMBL290429
Compound Name CARFENTANIL
ChEMBL Synonyms Carfentanil | CARFENTANIL | CARFENTANIL CITRATE | R 33,799
Max Phase 0
Trade Names
Molecular Formula C24H30N2O3

Additional synonyms for CHEMBL290429 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC
Standard InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28 ...
Download InChI
Standard InChI Key YDSDEBIZUNNPOB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL290429

Molecule Features

CHEMBL290429 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

Clinical Data

ClinicalTrials.gov CARFENTANIL
The Cochrane Collaboration CARFENTANIL

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 CHEMBL290429. 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
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.985
CHEMBL233 Mu opioid receptor Homo sapiens 0.974
CHEMBL287 Sigma opioid receptor Homo sapiens 0.950
CHEMBL237 Kappa opioid receptor Homo sapiens 0.372
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.210

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.995
CHEMBL233 Mu opioid receptor Homo sapiens 0.975
CHEMBL287 Sigma opioid receptor Homo sapiens 0.968
CHEMBL236 Delta opioid receptor Homo sapiens 0.803
CHEMBL237 Kappa opioid receptor Homo sapiens 0.781
CHEMBL240 HERG Homo sapiens 0.542
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.384
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
394.5 394.2256 3.62 8 49.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.76 3.68 3.4 2 29 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL290429. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YDSDEBIZUNNPOB-UHFFFAOYSA-N
Wikipedia Carfentanil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290429



ACToR 59708-52-0
BindingDB 50012477
ChEBI 61084
DrugBank DB01535
eMolecules 8793121
EPA CompTox Dashboard DTXSID40208427
FDA SRS LA9DTA2L8F
IBM Patent System 65F9039C6F7097610D800689367A5B48
Nikkaji J18.086F
PubChem 62156
PubChem: Drugs of the Future 22395327
PubChem: Thomson Pharma 16847866
SureChEMBL SCHEMBL116222
ZINC ZINC000004215196

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