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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2112732
CHEMBL2112732
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H31NO4

Additional synonyms for CHEMBL2112732 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2CC3N(CC4CC4)CCC56C(Oc1c25)[C@@H](CCC36O)OCc7ccccc7
Standard InChI InChI=1S/C27H31NO4/c29-20-9-8-19-14-22-27(30)11-10-21(31-16- ...
Download InChI
Standard InChI Key LLYKFTJDMLXUDK-XVMPFKDUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2112732

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
433.6 433.2253 3.54 5 62.16 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.36 7.33 2.83 2.49 2 32 0.76

Structural Alerts

There are no structural alerts for CHEMBL2112732

Compound Cross References

ChemSpider ChemSpider:LLYKFTJDMLXUDK-XVMPFKDUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2112732



BindingDB 50453488
PubChem 71456227

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