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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14584
CHEMBL14584
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13NO4

Additional synonyms for CHEMBL14584 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)c2cc(O)c3cc4OCOc4cc3n2
Standard InChI InChI=1S/C17H13NO4/c1-20-11-4-2-10(3-5-11)13-7-15(19)12-6-16 ...
Download InChI
Standard InChI Key NDNZFEQAUOGRDA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14584

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
295.3 295.0845 3.34 2 60.81 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.15 11.04 2.63 .23 3 22 0.79

Structural Alerts

There are no structural alerts for CHEMBL14584

Compound Cross References

ChemSpider ChemSpider:NDNZFEQAUOGRDA-UHFFFAOYSA-N
PubChem SID: 504337

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14584



BindingDB 50041124
Nikkaji J587.606K
PubChem 373168
PubChem: Thomson Pharma 15419110
ZINC ZINC000005503235

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