ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22717
CHEMBL22717
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H24N8O5S

Additional synonyms for CHEMBL22717 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)c4nc(nn14)c5occc5
Standard InChI InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18 ...
Download InChI
Standard InChI Key CNEVAKTYBKERIS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL22717

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
512.6 512.159 0.53 10 177.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 3 2 13 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.86 2.74 1.28 1.28 5 36 0.24

Structural Alerts

There are 3 structural alerts for CHEMBL22717. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CNEVAKTYBKERIS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22717



BindingDB 50108022
Nikkaji J1.682.352J
PubChem 11813241
PubChem: Thomson Pharma 16928275
ZINC ZINC000013471749

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