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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL270190
CHEMBL270190
Compound Name ALVIMOPAN
ChEMBL Synonyms ENTEREG | ALVIMOPAN | ADL 8-2698
Max Phase 4 (Approved)
Trade Names ENTEREG
Molecular Formula C25H32N2O4

Additional synonyms for CHEMBL270190 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c3cccc(O ...
Download SMILES
Standard InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(2 ...
Download InChI
Standard InChI Key UPNUIXSCZBYVBB-JVFUWBCBSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL270190

Molecule Features

CHEMBL270190 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Mu opioid receptor antagonist Mu opioid receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Urinary Bladder NeoplasmsD001749EFO:0000292bladder carcinoma3ClinicalTrials
Digestive System DiseasesD004066EFO:0000405digestive system disease3ClinicalTrials
ConstipationD003248HP:0002019constipation3ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials

Clinical Data

ClinicalTrials.gov ALVIMOPAN
The Cochrane Collaboration ALVIMOPAN

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 CHEMBL270190. 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 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 0.915
CHEMBL3369 Neprilysin Rattus norvegicus 0.883
CHEMBL1944 Neprilysin Homo sapiens 0.322
CHEMBL2528 Butyrylcholinesterase Mus musculus 0.291
CHEMBL3837 Cathepsin L Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 0.996
CHEMBL3369 Neprilysin Rattus norvegicus 0.826
CHEMBL2528 Butyrylcholinesterase Mus musculus 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
424.5 424.2362 3.05 8 89.87 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.39 7.97 2.98 .35 2 31 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL270190. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AH - Peripheral opioid receptor antagonists
A06AH02 - alvimopan

ChemSpider ChemSpider:UPNUIXSCZBYVBB-JVFUWBCBSA-N
DailyMed alvimopan
Wikipedia Alvimopan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL270190



ACToR 156053-89-3
BindingDB 50088381
ChEBI 135686
DrugBank DB06274
DrugCentral 143
eMolecules 29933752 31224610
EPA CompTox Dashboard DTXSID60166035
FDA SRS Q153V49P3Z
Guide to Pharmacology 7471
Human Metabolome Database HMDB0015631
IBM Patent System 60454C001A6D3213309D8040A9EE4617
LINCS LSM-45414
MolPort MolPort-006-167-841
Nikkaji J605.686E
PharmGKB PA164754864
PubChem 5488548 51397022
PubChem: Thomson Pharma 14782746 14929630
SureChEMBL SCHEMBL49578
ZINC ZINC000003802417

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