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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55610
CHEMBL55610
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13NO3

Additional synonyms for CHEMBL55610 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)c2cc(O)ccc2Oc3cc(C)ccc13
Standard InChI InChI=1S/C15H13NO3/c1-9-3-5-12-14(7-9)19-13-6-4-10(17)8-11(1 ...
Download InChI
Standard InChI Key DAQWPIAFUKEARE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55610

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
255.3 255.0895 2.8 0 49.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.47 - 4.5 4.5 2 19 0.79

Structural Alerts

There are no structural alerts for CHEMBL55610

Compound Cross References

ChemSpider ChemSpider:DAQWPIAFUKEARE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55610



ACToR 140413-01-0
BindingDB 1989
EPA CompTox Dashboard DTXSID70161354
Nikkaji J474.960J
PubChem 453945

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