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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL559288
CHEMBL559288
Compound Name PIRITRAMIDE
ChEMBL Synonyms PIRINITRAMIDE | PIRITRAMIDE | R 3365
Max Phase 3
Trade Names
Molecular Formula C27H34N4O

Additional synonyms for CHEMBL559288 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)N4CCCCC4
Standard InChI InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-1 ...
Download InChI
Standard InChI Key IHEHEFLXQFOQJO-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL559288

Molecule Features

CHEMBL559288 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain3ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov PIRITRAMIDE
The Cochrane Collaboration PIRITRAMIDE

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 CHEMBL559288. 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
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.978
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.965

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.995
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.988

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
430.6 430.2733 3.69 7 73.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.42 2.78 2.37 2 32 0.73

Structural Alerts

There are no structural alerts for CHEMBL559288

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AC - Diphenylpropylamine derivatives
N02AC03 - piritramide

ChemSpider ChemSpider:IHEHEFLXQFOQJO-UHFFFAOYSA-N
Wikipedia Piritramide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL559288



ACToR 302-41-0
ChEBI 135699
DrugBank DB12492
DrugCentral 3478
eMolecules 29936399
EPA CompTox Dashboard DTXSID00184293
FDA SRS 4RP92LYZ2F
Human Metabolome Database HMDB0041990
IBM Patent System CE7211AE92FC4CE5714FDDA036F72312
Nikkaji J5.481J
PubChem 9331
PubChem: Thomson Pharma 14929965
SureChEMBL SCHEMBL26151
ZINC ZINC000000538198

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