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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031169
CHEMBL2031169
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H23Cl2N3O5

Additional synonyms for CHEMBL2031169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4C ...
Download SMILES
Standard InChI InChI=1S/C25H23Cl2N3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20( ...
Download InChI
Standard InChI Key VFNZJTWWZVYTGA-FQEVSTJZSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031169

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
516.4 515.1015 4.24 9 109.78 ZWITTERION


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 9.19 3.94 1.43 3 35 0.39

Structural Alerts

There are no structural alerts for CHEMBL2031169

Compound Cross References

ChemSpider ChemSpider:VFNZJTWWZVYTGA-FQEVSTJZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031169



BindingDB 50383865
PubChem 70694228
ZINC ZINC000084654033

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