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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL298593
CHEMBL298593
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO4

Additional synonyms for CHEMBL298593 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C(=O)NC2(CCCC2)C(=O)c3ccccc3OC)c1C
Standard InChI InChI=1S/C22H25NO4/c1-15-16(10-8-12-18(15)26-2)21(25)23-22(1 ...
Download InChI
Standard InChI Key BQOVDQXWEMLGMG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL298593

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
367.4 367.1784 4.22 6 64.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.44 - 4.04 4.04 2 27 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL298593. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BQOVDQXWEMLGMG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL298593



BindingDB 50128303
EPA CompTox Dashboard DTXSID40658226
Nikkaji J1.875.538F
PubChem 44299100
SureChEMBL SCHEMBL18059070

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