ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL426560
CHEMBL426560
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H9ClN2O4

Additional synonyms for CHEMBL426560 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Standard InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(1 ...
Download InChI
Standard InChI Key OUQVKRKGTAUJQA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL426560

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
280.7 280.0251 1.34 3 99.52 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.2 - 2.06 -2.61 2 19 0.74

Structural Alerts

There are 5 structural alerts for CHEMBL426560. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OUQVKRKGTAUJQA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL426560



BindingDB 50193145
Brenda 194288
DrugBank DB08687
FDA SRS RU921DS4Z5
IBM Patent System 54C83A6AB4A56958D69AD07EA361103D
MolPort MolPort-042-665-892
Nikkaji J2.558.549F
PDBe UN9
PubChem 6914666
PubChem: Thomson Pharma 14848734
SureChEMBL SCHEMBL522744
ZINC ZINC000000007670

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