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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL179587
CHEMBL179587
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H19NO4

Additional synonyms for CHEMBL179587 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(C)cc3
Standard InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-1 ...
Download InChI
Standard InChI Key ASIGZZOVSCNZDW-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL179587

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
337.4 337.1314 3.58 4 68.53 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
3.99 - 3.87 .62 3 25 0.79

Structural Alerts

There are no structural alerts for CHEMBL179587

Compound Cross References

ChemSpider ChemSpider:ASIGZZOVSCNZDW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL179587



BindingDB 50427629
Brenda 216130
EPA CompTox Dashboard DTXSID70466331
IBM Patent System 7557311B7239EF6296C8F3DD0E49898B
PubChem 11450564
PubChem: Thomson Pharma 16549514
SureChEMBL SCHEMBL2600801

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