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EBI Databases Small Molecules ChEMBL Database CHEMBL63326

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63326
CHEMBL63326
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N7O3

Additional synonyms for CHEMBL63326 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1nnc2c(O)nc3cc(c(cc3n12)[N+](=O)[O-])n4ccnc4
Standard InChI InChI=1S/C15H13N7O3/c1-2-3-13-18-19-14-15(23)17-9-6-11(20-5- ...
Download InChI
Standard InChI Key SQZREUNWQBLUCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL63326

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
339.3 339.108 2.03 4 124.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 0 10 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.51 2.63 .59 -2 4 25 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL63326. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SQZREUNWQBLUCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63326



PubChem 10830911
PubChem: Thomson Pharma 15872109
ZINC ZINC000013763214

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