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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL213826
CHEMBL213826
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H26N2O9S

Additional synonyms for CHEMBL213826 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N.COC(=O)CCCC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC
Standard InChI InChI=1S/C17H23NO9S.H3N/c1-25-14(19)5-4-10-17(15(20)26-2,16( ...
Download InChI
Standard InChI Key JKBMWPLMFJFQSA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL213826

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
417.4 417.1094 1.12 10 145.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-9.3 1.75 .98 -2.52 1 28 0.25

Structural Alerts

There are 8 structural alerts for CHEMBL213826. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JKBMWPLMFJFQSA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL213826



PubChem 44414388 49797149

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