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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450161
CHEMBL450161
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H15N7O

Additional synonyms for CHEMBL450161 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1nc(c2cccc(C)n2)c([nH]1)c3ccc4ncnn4c3
Standard InChI InChI=1S/C17H15N7O/c1-10-4-3-5-13(20-10)16-15(22-17(23-16)21 ...
Download InChI
Standard InChI Key QSWBAZYLMAEIQJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450161

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
333.4 333.1338 2.45 3 100.86 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
7.8 3.43 -.29 -.44 4 25 0.6

Structural Alerts

There are no structural alerts for CHEMBL450161

Compound Cross References

ChemSpider ChemSpider:QSWBAZYLMAEIQJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450161



BindingDB 50255227
PubChem 25195322
PubChem: Thomson Pharma 57304167
ZINC ZINC000040835095

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