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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL189133
CHEMBL189133
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H20O5S

Additional synonyms for CHEMBL189133 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=CC(=C(C(=O)O2)c3ccccc3)c4ccc(cc4)S(=O)(=O)C
Standard InChI InChI=1S/C25H20O5S/c1-29-20-12-8-18(9-13-20)23-16-22(17-10-1 ...
Download InChI
Standard InChI Key JFSOAPWHDSIWHR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL189133

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
432.5 432.1031 5.05 5 73.58 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.01 2.01 4 31 0.44

Structural Alerts

There are 3 structural alerts for CHEMBL189133. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JFSOAPWHDSIWHR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL189133



BindingDB 50150750
PubChem 11441846
PubChem: Thomson Pharma 16540097
ZINC ZINC000013581306

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