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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104047
CHEMBL2104047
Compound Name CATHINONE
ChEMBL Synonyms CATHINONE
Max Phase 0
Trade Names
Molecular Formula C9H11NO

Additional synonyms for CHEMBL2104047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](N)C(=O)c1ccccc1
Standard InChI InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t ...
Download InChI
Standard InChI Key PUAQLLVFLMYYJJ-ZETCQYMHSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104047

Molecule Features

CHEMBL2104047 compound icon
Drug Type:Synthetic Small Molecule 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

Clinical Data

ClinicalTrials.gov CATHINONE
The Cochrane Collaboration CATHINONE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
149.2 149.0841 1.22 2 43.09 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.97 .92 .25 1 11 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL2104047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PUAQLLVFLMYYJJ-ZETCQYMHSA-N
PubChem SID: 124893451

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104047



ACToR 71031-15-7
ChEBI 4110
DrugBank DB01560
EPA CompTox Dashboard DTXSID0050427
FDA SRS 540EI4406J
IBM Patent System A1B941197ED830DD389D8327490FBB5D
KEGG Ligand C08301
Metabolights MTBLC4110
Nikkaji J18.754B
PubChem 62258
PubChem: Drugs of the Future 12013263
PubChem: Thomson Pharma 15412972
SureChEMBL SCHEMBL34513
ZINC ZINC000053165481

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