ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118149
CHEMBL118149
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H20Cl2O5S

Additional synonyms for CHEMBL118149 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CSCCCC\C=C\c1ccc(Cl)cc1Cl)C(=O)O
Standard InChI InChI=1S/C17H20Cl2O5S/c18-13-7-6-12(14(19)9-13)5-3-1-2-4-8-2 ...
Download InChI
Standard InChI Key QIPBDFRVBPUFTR-HWKANZROSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118149

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
407.3 406.0408 4.18 11 120.13 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 - 5.3 .56 1 25 0.47

Structural Alerts

There are 5 structural alerts for CHEMBL118149. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QIPBDFRVBPUFTR-HWKANZROSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118149



BindingDB 50053016
PubChem 10716343
PubChem: Thomson Pharma 15751523

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