ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031168
CHEMBL2031168
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H26Cl2N4O4

Additional synonyms for CHEMBL2031168 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)c ...
Download SMILES
Standard InChI InChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24 ...
Download InChI
Standard InChI Key OEPVDEQVNNISKB-NRFANRHFSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031168

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
529.4 528.1331 4.3 9 103.79 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 8 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3 6.91 3.85 .89 3 36 0.38

Structural Alerts

There are no structural alerts for CHEMBL2031168

Compound Cross References

ChemSpider ChemSpider:OEPVDEQVNNISKB-NRFANRHFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031168



BindingDB 50383862
IBM Patent System 20A2DE72C4294D7CD68C5021F2FBB6FB
PubChem 59665343
PubChem: Thomson Pharma 152192676
SureChEMBL SCHEMBL4251431
ZINC ZINC000084654032

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