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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL54101
CHEMBL54101
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H31NO

Additional synonyms for CHEMBL54101 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCCCOc1ccccc1CCc2ccccc2)Cc3ccccc3
Standard InChI InChI=1S/C26H31NO/c1-27(22-24-14-6-3-7-15-24)20-10-11-21-28- ...
Download InChI
Standard InChI Key HKFFFTYAVIBNOI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL54101

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
373.5 373.2406 5.76 11 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.66 6.53 5.25 3 28 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL54101. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HKFFFTYAVIBNOI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL54101



Nikkaji J322.396E
PubChem 14623697
ZINC ZINC000029481073

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