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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76325
CHEMBL76325
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H18N4O5

Additional synonyms for CHEMBL76325 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc2[nH]c(cc2c1)c3cc(CC(=O)O)cc(c3O)c4cccc(c4)[N+](= ...
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Standard InChI InChI=1S/C23H18N4O5/c24-23(25)14-4-5-19-15(9-14)11-20(26-19) ...
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Standard InChI Key IDFDGLCIRPBHPZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL76325

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
430.4 430.1277 4.03 6 166.33 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.4 - 2.17 -.34 4 32 0.13

Structural Alerts

There are 9 structural alerts for CHEMBL76325. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IDFDGLCIRPBHPZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76325



BindingDB 13778
Brenda 58400
PubChem 9910540
PubChem: Thomson Pharma 14880838
ZINC ZINC000001550218

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