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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL186430
CHEMBL186430
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H22O5

Additional synonyms for CHEMBL186430 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(COC(=O)c1ccc2ccccc2c1)CC3=C(O)C(=O)c4ccccc4C3=O
Standard InChI InChI=1S/C26H22O5/c1-26(2,14-21-22(27)19-9-5-6-10-20(19)23(2 ...
Download InChI
Standard InChI Key BJNNZKKDZWTYNV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL186430

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
414.5 414.1467 5.3 5 80.67 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.88 - 6.23 3.75 3 31 0.57

Structural Alerts

There are 9 structural alerts for CHEMBL186430. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BJNNZKKDZWTYNV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL186430



PubChem: Thomson Pharma 16245419
ZINC ZINC000028397676

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