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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1082500
CHEMBL1082500
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H32N2O3

Additional synonyms for CHEMBL1082500 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
Standard InChI InChI=1S/C28H32N2O3/c1-32-23-11-9-20(10-12-23)17-21-13-15-30 ...
Download InChI
Standard InChI Key GYVPBQWEZRVOPO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1082500

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
444.6 444.2413 5.58 8 57.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.5 5.13 3.96 4 33 0.37

Structural Alerts

There are no structural alerts for CHEMBL1082500

Compound Cross References

ChemSpider ChemSpider:GYVPBQWEZRVOPO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1082500



BindingDB 50318986
PubChem 46889811

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