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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2237300
CHEMBL2237300
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H31NO5

Additional synonyms for CHEMBL2237300 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1oc(nc1CCOc2ccc(C[C@H](Oc3ccccc3)C(=O)O)cc2)C4CCCCC4
Standard InChI InChI=1S/C27H31NO5/c1-19-24(28-26(32-19)21-8-4-2-5-9-21)16-1 ...
Download InChI
Standard InChI Key WOYYRNVJEJJKGA-VWLOTQADSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2237300

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
449.6 449.2202 5.73 10 81.79 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.14 2.42 4.41 .78 3 33 0.43

Structural Alerts

There are no structural alerts for CHEMBL2237300

Compound Cross References

ChemSpider ChemSpider:WOYYRNVJEJJKGA-VWLOTQADSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2237300



BindingDB 50004755
PubChem 76319009
ZINC ZINC000103204555

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