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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2172255
CHEMBL2172255
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H15NO4

Additional synonyms for CHEMBL2172255 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CNC=C1C(=O)CC(CC1=O)c2ccccc2
Standard InChI InChI=1S/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13 ...
Download InChI
Standard InChI Key IYVQEMNZLUBXEK-WQLSENKSSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2172255

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
273.3 273.1001 1.26 4 83.47 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.74 - 1.88 -1.26 1 20 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL2172255. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IYVQEMNZLUBXEK-WQLSENKSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2172255



BindingDB 50396743
eMolecules 2118358
MolPort MolPort-002-178-263

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