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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL96552
CHEMBL96552
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H22N6O3

Additional synonyms for CHEMBL96552 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cc(OCc2ccc3C(=Cc4ccccc4C(=O)c3c2)c5nnn[nH]5)c6nc(OC)ccc6 ...
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Standard InChI InChI=1S/C28H22N6O3/c1-3-18-14-24(26-23(29-18)10-11-25(30-26 ...
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Standard InChI Key PUAVZJAYZRIZLH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL96552

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
490.5 490.1753 4.63 6 115.77 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.42 5.84 3.57 1.61 6 37 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL96552. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PUAVZJAYZRIZLH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL96552



BindingDB 50031953
Nikkaji J690.008I
PubChem 9826888
PubChem: Thomson Pharma 14786079
ZINC ZINC000013742170

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