ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031162
CHEMBL2031162
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H24Cl2N4O4

Additional synonyms for CHEMBL2031162 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cc ...
Download SMILES
Standard InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21( ...
Download InChI
Standard InChI Key PQPGXHCKTBRKTN-NRFANRHFSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031162

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
527.4 526.1175 4.35 8 120.42 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 1 8 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.55 6.22 3.19 -.21 3 36 0.35

Structural Alerts

There are no structural alerts for CHEMBL2031162

Compound Cross References

ChemSpider ChemSpider:PQPGXHCKTBRKTN-NRFANRHFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031162



BindingDB 50383863
IBM Patent System B16D9940C6AB8EDBC3D3177A23200A8A
PubChem 59665407
SureChEMBL SCHEMBL4928182
ZINC ZINC000084668402

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