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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969885
CHEMBL1969885
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13N3O3

Additional synonyms for CHEMBL1969885 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc2N3CCc4ccccc4CN3C(=O)c2c1
Standard InChI InChI=1S/C16H13N3O3/c20-16-14-9-13(19(21)22)5-6-15(14)17-8-7 ...
Download InChI
Standard InChI Key QDEKYBKEUURNPN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1969885

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
295.3 295.0957 2.32 1 70.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2 2 3 22 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL1969885. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QDEKYBKEUURNPN-UHFFFAOYSA-N
PubChem SID: 514812

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969885



PubChem 383721
PubChem: Thomson Pharma 15468254
ZINC ZINC000001856336

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