ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116878
CHEMBL116878
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H25ClN8O5

Additional synonyms for CHEMBL116878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N)n2cnc3c(NCc4cc(Cl)ccc4O ...
Download SMILES
Standard InChI InChI=1S/C23H25ClN8O5/c1-11-5-14(37-31-11)8-35-15-4-3-13(24) ...
Download InChI
Standard InChI Key PKUZHLZHLVHAIO-QYUDBREXSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116878

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
529 528.1636 1.3 8 175.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 4 2 13 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.9 7.02 1.91 1.75 4 37 0.26

Structural Alerts

There are no structural alerts for CHEMBL116878

Compound Cross References

ChemSpider ChemSpider:PKUZHLZHLVHAIO-QYUDBREXSA-N
PubChem SID: 144210783

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116878



BindingDB 50122926
EPA CompTox Dashboard DTXSID2047305
FDA SRS A1LB8I4247
IBM Patent System FF1E422534F890218D0C8D7E9D0C41F1
PubChem 9828356
PubChem: Thomson Pharma 14787560
SureChEMBL SCHEMBL6212476
ZINC ZINC000053165036

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