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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL178687
CHEMBL178687
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18ClNO4

Additional synonyms for CHEMBL178687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7- ...
Download InChI
Standard InChI Key ZXFPVIQVVULPBC-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL178687

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
371.8 371.0924 4.32 5 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
4.53 - 3.89 1.08 3 26 0.72

Structural Alerts

There are no structural alerts for CHEMBL178687

Compound Cross References

ChemSpider ChemSpider:ZXFPVIQVVULPBC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL178687



BindingDB 50427625
Brenda 89537 216360
PubChem 11394647
PubChem: Thomson Pharma 16489440
SureChEMBL SCHEMBL14886616
ZINC ZINC000028122405

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