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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120604
CHEMBL120604
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23BrO5S

Additional synonyms for CHEMBL120604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CSCCCCCCc1ccc(Br)cc1)C(=O)O
Standard InChI InChI=1S/C17H23BrO5S/c18-14-8-6-13(7-9-14)5-3-1-2-4-10-24-12 ...
Download InChI
Standard InChI Key MHOZMXFWPYYKBC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120604

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
419.3 418.045 4.04 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 - 5.07 .33 1 24 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL120604. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MHOZMXFWPYYKBC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120604



BindingDB 50053008
PubChem 10764526
PubChem: Thomson Pharma 15802084

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