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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

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

Structural Alerts

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1668508



BindingDB 50354843
FDA SRS SRX4T6TMUS
IBM Patent System 5CD1E41A940A033AA03A30CF5F8BF876
Nikkaji J3.351.815C
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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