ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420799
CHEMBL2420799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13NO4

Additional synonyms for CHEMBL2420799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)C2=CC(=O)Nc3cc4OCOc4cc23
Standard InChI InChI=1S/C17H13NO4/c1-20-11-4-2-3-10(5-11)12-7-17(19)18-14-8 ...
Download InChI
Standard InChI Key IIGAEGOCLNZDSF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420799

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 2.93 2 60.55 NEUTRAL


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
11.24 .91 3.27 3.27 3 22 0.79

Structural Alerts

There are no structural alerts for CHEMBL2420799

Compound Cross References

ChemSpider ChemSpider:IIGAEGOCLNZDSF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420799



PubChem 71770164
ZINC ZINC000096915485

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