ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119690
CHEMBL119690
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22Cl2O5S

Additional synonyms for CHEMBL119690 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CSCCCCCCc1cccc(Cl)c1Cl)C(=O)O
Standard InChI InChI=1S/C17H22Cl2O5S/c18-13-8-5-7-12(15(13)19)6-3-1-2-4-9-2 ...
Download InChI
Standard InChI Key QYUPBGVAGGNKEG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL119690

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 4.62 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
3.23 - 5.46 .72 1 25 0.43

Structural Alerts

There are 6 structural alerts for CHEMBL119690. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QYUPBGVAGGNKEG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119690



BindingDB 50052980
PubChem 10573543
PubChem: Thomson Pharma 15601644

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