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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420800
CHEMBL2420800
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13NO4

Additional synonyms for CHEMBL2420800 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=CC(=O)Nc3cc4OCOc4cc23
Standard InChI InChI=1S/C17H13NO4/c1-20-11-4-2-10(3-5-11)12-7-17(19)18-14-8 ...
Download InChI
Standard InChI Key HXKCMLMVTBIOBA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420800

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 3.58 3.58 3 22 0.79

Structural Alerts

There are no structural alerts for CHEMBL2420800

Compound Cross References

ChemSpider ChemSpider:HXKCMLMVTBIOBA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420800



Mcule MCULE-7983199781
PubChem 16637282
ZINC ZINC000036644038

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