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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1788109
CHEMBL1788109
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19NO6S

Additional synonyms for CHEMBL1788109 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](SC(=O)C)C(=O)N1[C@@H](C[C@@H]([C@@H]1c2ccccc2)C(=O)O ...
Download SMILES
Standard InChI InChI=1S/C17H19NO6S/c1-9(25-10(2)19)15(20)18-13(17(23)24)8-1 ...
Download InChI
Standard InChI Key XKCYVTMXMZFYCR-HYNSBDGHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1788109

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
365.4 365.0933 1.78 5 111.98 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.98 - 2.7 -2.05 1 25 0.82

Structural Alerts

There are 6 structural alerts for CHEMBL1788109. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XKCYVTMXMZFYCR-HYNSBDGHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1788109



BindingDB 50369460
PubChem 54587395
ZINC ZINC000071295163

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