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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL282417
CHEMBL282417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H11N5O5

Additional synonyms for CHEMBL282417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc2cc(c(nc2nc1O)N3CCOCC3)[N+](=O)[O-]
Standard InChI InChI=1S/C11H11N5O5/c17-10-11(18)14-8-6(12-10)5-7(16(19)20)9 ...
Download InChI
Standard InChI Key XBXWPPONTPZVAQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL282417

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
293.2 293.076 0.18 2 134.74 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.16 3.21 .79 2 21 0.59

Structural Alerts

There are 4 structural alerts for CHEMBL282417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XBXWPPONTPZVAQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL282417



PubChem 10541728
PubChem: Thomson Pharma 15568398
ZINC ZINC000028762649

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