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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL218884
CHEMBL218884
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17N3O5

Additional synonyms for CHEMBL218884 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc2C(=O)C3=C(N(CCCN)C(=O)c4cc(ccc34)[N+](=O)[O-])c12
Standard InChI InChI=1S/C20H17N3O5/c1-28-15-5-2-4-13-16(15)18-17(19(13)24)1 ...
Download InChI
Standard InChI Key ADPVBVVWMQETHS-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL218884

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
379.4 379.1168 2.48 5 117.46 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.61 1.35 -.81 3 28 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL218884. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ADPVBVVWMQETHS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL218884



BindingDB 50425087 140517
Brenda 193627
PubChem 16098813
SureChEMBL SCHEMBL16312069
ZINC ZINC000035079970

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