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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66433
CHEMBL66433
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12N2O3

Additional synonyms for CHEMBL66433 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nnc(Cc2ccc3OCOc3c2)c4ccccc14
Standard InChI InChI=1S/C16H12N2O3/c19-16-12-4-2-1-3-11(12)13(17-18-16)7-10 ...
Download InChI
Standard InChI Key QZKXNYJIDCJSOO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66433

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
280.3 280.0848 2.65 2 64.47 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.41 12.15 1.79 -.67 3 21 0.78

Structural Alerts

There are no structural alerts for CHEMBL66433

Compound Cross References

ChemSpider ChemSpider:QZKXNYJIDCJSOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66433



BindingDB 50131414
Nikkaji J1.572.475G
PubChem 15959112
SureChEMBL SCHEMBL12955370
ZINC ZINC000026263306

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