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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL399541
CHEMBL399541
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H15N3O5

Additional synonyms for CHEMBL399541 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1CCN(C1)c2ccccc2NC(=O)c3oc(cc3)[N+](=O)[O-]
Standard InChI InChI=1S/C15H15N3O5/c19-10-7-8-17(9-10)12-4-2-1-3-11(12)16-1 ...
Download InChI
Standard InChI Key ZAEUHZGQIAGWMS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL399541

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
317.3 317.1012 2.01 4 108.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.48 4.67 .76 .76 2 23 0.66

Structural Alerts

There are 4 structural alerts for CHEMBL399541. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZAEUHZGQIAGWMS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL399541



BindingDB 50223705
PubChem 44444535

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