ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2323522
CHEMBL2323522
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18ClNO4

Additional synonyms for CHEMBL2323522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c3CC(CCc3n2C(=O)c4ccc(Cl)cc4)C(=O)O
Standard InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25 ...
Download InChI
Standard InChI Key QVDWMUNEMKEXNZ-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2323522

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
383.8 383.0924 4.18 3 68.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.46 - 4.56 1.68 3 27 0.74

Structural Alerts

There are no structural alerts for CHEMBL2323522

Compound Cross References

ChemSpider ChemSpider:QVDWMUNEMKEXNZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2323522



BindingDB 50427624
Brenda 216771
PubChem 21548774
PubChem: Thomson Pharma 163516520
SureChEMBL SCHEMBL11834396

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