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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333756
CHEMBL333756
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22Cl2O5S

Additional synonyms for CHEMBL333756 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CCSCCCCCc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI InChI=1S/C17H22Cl2O5S/c18-13-6-5-12(14(19)10-13)4-2-1-3-8-25 ...
Download InChI
Standard InChI Key PEBJIYTXHVGTBI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL333756

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
409.3 408.0565 4.23 12 120.13 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
3.47 - 4.86 .12 1 25 0.45

Structural Alerts

There are 4 structural alerts for CHEMBL333756. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PEBJIYTXHVGTBI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333756



BindingDB 50052995
PubChem 10549463
PubChem: Thomson Pharma 15576511

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