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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL375623
CHEMBL375623
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17N3O5

Additional synonyms for CHEMBL375623 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C3=C(C(=O)c2c1)c4ccc(cc4C(=O)N3CCCN)[N+](=O)[O-]
Standard InChI InChI=1S/C20H17N3O5/c1-28-12-4-6-14-15(10-12)19(24)17-13-5-3 ...
Download InChI
Standard InChI Key VGSWLEUZIXJPTF-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL375623

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 .73 -1.43 3 28 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL375623. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGSWLEUZIXJPTF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL375623



BindingDB 140516 50425088
Brenda 193626
PubChem 16098830
PubChem: Thomson Pharma 135647583
SureChEMBL SCHEMBL16312068
ZINC ZINC000028711200

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