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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL505851
CHEMBL505851
Compound Name REPOSAL
ChEMBL Synonyms REPOSAL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C14H18N2O3

Additional synonyms for CHEMBL505851 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CC3CCC(C3)C2
Standard InChI InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6- ...
Download InChI
Standard InChI Key MKELYWOVSPVORM-UHFFFAOYSA-N

Sources

  • Manually Added Drugs
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL505851

Molecule Features

CHEMBL505851 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov REPOSAL
The Cochrane Collaboration REPOSAL

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 CHEMBL505851. 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
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.598

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
262.3 262.1317 1.88 2 75.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.72 - 2.1 1.93 0 19 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL505851. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA12 - reposal

ChemSpider ChemSpider:MKELYWOVSPVORM-UHFFFAOYSA-N
Wikipedia Reposal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL505851



ChEBI 135079
DrugCentral 3824
Nikkaji J54.473F
PubChem 19254
SureChEMBL SCHEMBL1652673

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