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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1911376
CHEMBL1911376
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21N3O8

Additional synonyms for CHEMBL1911376 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCOC(=O)c1ccc(Nc2c(cc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O- ...
Download SMILES
Standard InChI InChI=1S/C20H21N3O8/c1-2-3-4-5-10-31-20(26)13-6-8-15(9-7-13) ...
Download InChI
Standard InChI Key IEYJQEQLVBVCAQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1911376

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
431.4 431.1329 4.68 11 161.91 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 11 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.18 - 7.18 4.06 2 31 0.22

Structural Alerts

There are 11 structural alerts for CHEMBL1911376. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IEYJQEQLVBVCAQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1911376



BindingDB 50356015
eMolecules 1157579
Mcule MCULE-8978924451
MolPort MolPort-001-913-657
PubChem 3089369
PubChem: Thomson Pharma 125293342
SureChEMBL SCHEMBL15163813
ZINC ZINC000008397167

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