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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL53849
CHEMBL53849
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H25NO5

Additional synonyms for CHEMBL53849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C
Standard InChI InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)2 ...
Download InChI
Standard InChI Key QVJVMNUTCGTBCH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL53849

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
335.4 335.1733 2.66 8 80.93 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.79 9.44 2.5 .44 2 24 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL53849. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QVJVMNUTCGTBCH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53849



BindingDB 96235
eMolecules 4387394
IBM Patent System 3A0DA1119CF6DD6C222C39442325BF38
Mcule MCULE-4669012965
MolPort MolPort-002-545-354
Nikkaji J1.547.021F
PubChem 489104
SureChEMBL SCHEMBL6867852

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