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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333104
CHEMBL333104
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H28O5S

Additional synonyms for CHEMBL333104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CSCCCCCCc1ccc(cc1)c2ccccc2)C(=O)O
Standard InChI InChI=1S/C23H28O5S/c24-21(25)16-23(28,22(26)27)17-29-15-7-2- ...
Download InChI
Standard InChI Key LJAJLOCYYSMBMX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL333104

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
416.5 416.1657 4.81 13 120.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.23 - 6.12 1.38 2 29 0.4

Structural Alerts

There are 6 structural alerts for CHEMBL333104. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LJAJLOCYYSMBMX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333104



BindingDB 50053014
PubChem 10740638
PubChem: Thomson Pharma 15776967

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