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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120202
CHEMBL120202
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23ClO5S

Additional synonyms for CHEMBL120202 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CSCCCCCCc1ccccc1Cl)C(=O)O
Standard InChI InChI=1S/C17H23ClO5S/c18-14-9-5-4-8-13(14)7-3-1-2-6-10-24-12 ...
Download InChI
Standard InChI Key HPQPNKDAUARSOP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120202

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
374.9 374.0955 3.96 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 - 4.84 .1 1 24 0.48

Structural Alerts

There are 6 structural alerts for CHEMBL120202. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HPQPNKDAUARSOP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120202



BindingDB 50053003
PubChem 10571482
PubChem: Thomson Pharma 15599543

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