ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310879
CHEMBL3310879
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15NO5S

Additional synonyms for CHEMBL3310879 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2Sc3ccccc3C(=O)N12
Standard InChI InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)13-14(7)12(19)6 ...
Download InChI
Standard InChI Key RZDAPPSQQVAYNK-HIEHBEHPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310879

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
297.3 297.0671 -0.98 1 101.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.96 - 1.71 1.71 1 20 0.53

Structural Alerts

There are no structural alerts for CHEMBL3310879

Compound Cross References

ChemSpider ChemSpider:RZDAPPSQQVAYNK-HIEHBEHPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310879



BindingDB 50046726
PubChem 118706863
ZINC ZINC000299839466

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