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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87458
CHEMBL87458
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H23F2NO2

Additional synonyms for CHEMBL87458 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)C(=O)C2CCN(CCC3Cc4cc(F)ccc4C3=O)CC2
Standard InChI InChI=1S/C23H23F2NO2/c24-19-3-1-15(2-4-19)22(27)16-7-10-26(1 ...
Download InChI
Standard InChI Key OWXLOVODAGXFLI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87458

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
383.4 383.1697 4.3 5 37.38 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.21 3.83 2.96 2 28 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL87458. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OWXLOVODAGXFLI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87458



BindingDB 50409514
Nikkaji J609.272A
PubChem 9951964
PubChem: Thomson Pharma 14927255

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