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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1668508
CHEMBL1668508
Compound Name
ChEMBL Synonyms BAY-387271
Max Phase 0
Trade Names
Molecular Formula C20H21F3O5S

Additional synonyms for CHEMBL1668508 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1Cc2cccc(Oc3cccc(OS(=O)(=O)CCCC(F)(F)F)c3)c2C1
Standard InChI InChI=1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5 ...
Download InChI
Standard InChI Key XJURALZPEJKKOV-CQSZACIVSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL1668508. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1668508

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
430.4 430.1062 4.68 9 81.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.5 4.5 2 29 0.58

Compound Cross References

ChemSpider ChemSpider:XJURALZPEJKKOV-CQSZACIVSA-N
Wikipedia BAY_38-7271

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1668508



BindinDB 50354843
FDA SRS SRX4T6TMUS
IBM Patent System 5CD1E41A940A033AA03A30CF5F8BF876
IBM Patents US7763607 US20070254863 US20070254862
PubChem 9845561
PubChem: Thomson Pharma 15176579 14807522
SureChEMBL SCHEMBL8144071

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