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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL397298
CHEMBL397298
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H28N6O5S

Additional synonyms for CHEMBL397298 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)n2nc(C(=O)N)c3CCN(C4CCN(CC4)c5ccccc5S(=O)(=O)N)C ...
Download SMILES
Standard InChI InChI=1S/C25H28N6O5S/c1-36-18-8-6-17(7-9-18)31-23-19(22(28-3 ...
Download InChI
Standard InChI Key YJUJJFRSUPPGHE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL397298

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
524.6 524.1842 1.29 6 153.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 11 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.52 2.67 1.7 1.7 3 37 0.49

Structural Alerts

There are no structural alerts for CHEMBL397298

Compound Cross References

ChemSpider ChemSpider:YJUJJFRSUPPGHE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL397298



BindingDB 19045
PubChem 23648156
ZINC ZINC000014969604

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