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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66868
CHEMBL66868
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15NO4

Additional synonyms for CHEMBL66868 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2cc(cnc2cc1OC)c3ccc(cc3)C(=O)O
Standard InChI InChI=1S/C18H15NO4/c1-22-16-8-13-7-14(10-19-15(13)9-17(16)23 ...
Download InChI
Standard InChI Key YEEIRSIWKQULLK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66868

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
309.3 309.1001 3.62 4 68.65 ACID


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
3.55 4.85 1.3 -1.7 3 23 0.8

Structural Alerts

There are no structural alerts for CHEMBL66868

Compound Cross References

ChemSpider ChemSpider:YEEIRSIWKQULLK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66868



BindingDB 50039077
PubChem 10244811
PubChem: Thomson Pharma 15247600
SureChEMBL SCHEMBL8172493
ZINC ZINC000013737718

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