ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2303826
CHEMBL2303826
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO22S4

Additional synonyms for CHEMBL2303826 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@H]1O[C@H]([C@@H](O[C@H]2OC(=C[C@H](OS(=O)(=O)O)[C@H]2N ...
Download SMILES
Standard InChI InChI=1S/C13H21NO22S4/c1-30-13-9(36-40(27,28)29)7(15)8(10(34 ...
Download InChI
Standard InChI Key IPQPDAVGKFYCKY-MGPPVRRBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2303826

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
671.6 670.9438 -4.61 13 351.65 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
17 7 3 23 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-10.23 - -2.9 -10.65 0 40 0.09

Structural Alerts

There are 10 structural alerts for CHEMBL2303826. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IPQPDAVGKFYCKY-MGPPVRRBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2303826



BindingDB 50421637
PubChem 71719662
ZINC ZINC000095564579

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