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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52854
CHEMBL52854
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H31NO4

Additional synonyms for CHEMBL52854 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1oc2cccc(OCCCCCNC(C)(C)C)c2c1C
Standard InChI InChI=1S/C21H31NO4/c1-6-24-20(23)19-15(2)18-16(11-10-12-17(1 ...
Download InChI
Standard InChI Key JGZDVTYUYRFWCS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52854

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
361.5 361.2253 4.73 11 60.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.68 4.18 1.3 2 26 0.46

Structural Alerts

There are 4 structural alerts for CHEMBL52854. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JGZDVTYUYRFWCS-UHFFFAOYSA-N
Wikipedia Licofelone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52854



Brenda 154654
Nikkaji J1.547.027E
PubChem 489110
SureChEMBL SCHEMBL3477347
ZINC ZINC000006403598

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