ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1084721
CHEMBL1084721
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H19FO3S

Additional synonyms for CHEMBL1084721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)c1ccccc1S(=O)(=O)c2ccc(\C=C\c3ccc(F)cc3)cc2
Standard InChI InChI=1S/C22H19FO3S/c1-16(24)21-4-2-3-5-22(21)27(25,26)20-14 ...
Download InChI
Standard InChI Key VARRTAZUISVFHX-VOTSOKGWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1084721

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
382.5 382.1039 4.88 5 54.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.94 - 3.83 3.83 3 27 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL1084721. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VARRTAZUISVFHX-VOTSOKGWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1084721



BindingDB 50320375
PubChem 21099378

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