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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118920
CHEMBL118920
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H22Cl2O3S

Additional synonyms for CHEMBL118920 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CSCCCCCCc1ccc(Cl)cc1Cl)CC(=O)O
Standard InChI InChI=1S/C16H22Cl2O3S/c17-13-7-6-12(15(18)9-13)5-3-1-2-4-8-2 ...
Download InChI
Standard InChI Key JTYJUUIPTANEFW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118920

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
365.3 364.0667 5.07 11 82.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 3 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.27 - 5.11 1.99 1 22 0.54

Structural Alerts

There are 5 structural alerts for CHEMBL118920. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JTYJUUIPTANEFW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118920



BindingDB 50053024
PubChem 10522834
PubChem: Thomson Pharma 15548750

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