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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22202
CHEMBL22202
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H24N8O3

Additional synonyms for CHEMBL22202 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2c(cnn2CCc3ccc(cc3)N(CCO)CCO)c4nc(nn14)c5occc5
Standard InChI InChI=1S/C22H24N8O3/c23-22-26-20-17(21-25-19(27-30(21)22)18- ...
Download InChI
Standard InChI Key UBOAZJGOUUQMNL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL22202

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
448.5 448.1971 1.35 9 143.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 3 1 11 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.59 1.82 1.82 5 33 0.3

Structural Alerts

There are 2 structural alerts for CHEMBL22202. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UBOAZJGOUUQMNL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22202



BindingDB 50108043
Nikkaji J1.682.337F
PubChem 10026670
PubChem: Thomson Pharma 15008263
ZINC ZINC000013471734

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