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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442255
CHEMBL442255
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C44H46N2O5

Additional synonyms for CHEMBL442255 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C) ...
Download SMILES
Standard InChI InChI=1S/C44H46N2O5/c1-4-21-44(51)22-20-39-37-18-14-32-24-35 ...
Download InChI
Standard InChI Key AZGKKFZISNZDCK-GZKQBEFDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442255

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
682.9 682.3407 7.61 8 106.94 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 2 7 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.16 4.47 7.4 4.5 3 51 0.21

Structural Alerts

There are 3 structural alerts for CHEMBL442255. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AZGKKFZISNZDCK-GZKQBEFDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442255



PubChem 44427119
ZINC ZINC000028709072

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