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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL562036
CHEMBL562036
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H10N2O3

Additional synonyms for CHEMBL562036 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1ccc2OCOc2c1)c3ccccn3
Standard InChI InChI=1S/C13H10N2O3/c16-13(10-3-1-2-6-14-10)15-9-4-5-11-12(7 ...
Download InChI
Standard InChI Key QFORJOQLCRHFAV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL562036

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
242.2 242.0691 2.06 2 60.45 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
10.85 2.41 1.35 1.35 2 18 0.88

Structural Alerts

There are no structural alerts for CHEMBL562036

Compound Cross References

ChemSpider ChemSpider:QFORJOQLCRHFAV-UHFFFAOYSA-N
PubChem SID: 57256392 SID: 85240650

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL562036



BindingDB 50293715
eMolecules 3595338
Mcule MCULE-2787402767
MolPort MolPort-001-887-868
PubChem 738280
PubChem: Thomson Pharma 85186894
ZINC ZINC000000171065

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