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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2323508
CHEMBL2323508
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H20ClNO4

Additional synonyms for CHEMBL2323508 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
Standard InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(1 ...
Download InChI
Standard InChI Key JBMSOEFHPCTJTH-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2323508

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
385.9 385.1081 4.57 6 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
4.54 - 4.52 1.71 3 27 0.67

Structural Alerts

There are no structural alerts for CHEMBL2323508

Compound Cross References

ChemSpider ChemSpider:JBMSOEFHPCTJTH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2323508



BindingDB 50427622
Brenda 217062 89538
PubChem 71523636
PubChem: Thomson Pharma 163516618
SureChEMBL SCHEMBL14886868
ZINC ZINC000095582284

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