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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106851
CHEMBL2106851
Compound Name NICOMORPHINE
ChEMBL Synonyms NICOMORPHINE
Max Phase 0
Trade Names
Molecular Formula C29H25N3O5

Additional synonyms for CHEMBL2106851 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC[C@]23[C@H]4Oc5c(OC(=O)c6cccnc6)ccc(C[C@@H]1[C@@H]2C=C[ ...
Download SMILES
Standard InChI InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3 ...
Download InChI
Standard InChI Key HNDXBGYRMHRUFN-CIVUWBIHSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2106851

Molecule Features

CHEMBL2106851 compound icon
Drug Type:Natural Product-derived 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain0ATC

Clinical Data

ClinicalTrials.gov NICOMORPHINE
The Cochrane Collaboration NICOMORPHINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106851. 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
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.999
CHEMBL2858 Mu opioid receptor Mus musculus 0.998
CHEMBL4329 Kappa opioid receptor Mus musculus 0.988
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.907
CHEMBL3041 Mu opioid receptor Bos taurus 0.619



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 0.995
CHEMBL3041 Mu opioid receptor Bos taurus 0.926
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.846

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
495.5 495.1794 3.37 4 90.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.68 2.02 1.56 3 37 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL2106851. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AA - Natural opium alkaloids
N02AA04 - nicomorphine

ChemSpider ChemSpider:HNDXBGYRMHRUFN-CIVUWBIHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106851



ACToR 639-48-5
ChEBI 135797
DrugCentral 1918
EPA CompTox Dashboard DTXSID00213517
FDA SRS Y95FRL95FW
IBM Patent System 2E0D3B316F0DB0DE2360787AA1BFA11D
Metabolights MTBLC135797
Nikkaji J7.049A
PubChem 5362460
PubChem: Thomson Pharma 14786309
SureChEMBL SCHEMBL26237
ZINC ZINC000004217095

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