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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440470
CHEMBL440470
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H11N3O5

Additional synonyms for CHEMBL440470 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCNN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+](=O)[O-]
Standard InChI InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21 ...
Download InChI
Standard InChI Key SURCGQGDUADKBL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440470

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
301.3 301.0699 0.84 4 112.78 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
- - .41 .41 2 22 0.49

Structural Alerts

There are 7 structural alerts for CHEMBL440470. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SURCGQGDUADKBL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440470



BindingDB 50111443
eMolecules 30157195
FDA SRS 1R1L47BXMJ
IBM Patent System B06DDF6DCCD5E1A5D37B0BF2F3A27C70
Mcule MCULE-3035531849
MolPort MolPort-002-911-990
PubChem 2826530
PubChem: Thomson Pharma 14922946
SureChEMBL SCHEMBL3857057
ZINC ZINC000001903557

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