ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL209241
CHEMBL209241
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H14N2O4S

Additional synonyms for CHEMBL209241 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CCSCC(N)C(=O)O)C(=O)O
Standard InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H, ...
Download InChI
Standard InChI Key ILRYLPWNYFXEMH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL209241

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
222.3 222.0674 -6.53 7 151.93 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.08 9.35 -.66 -3.19 0 14 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL209241. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ILRYLPWNYFXEMH-UHFFFAOYSA-N
Wikipedia Cystathionine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL209241



ACToR 535-34-2 14545-37-0 535-35-3 30651-43-5
Brenda 22107 97906
ChEBI 17755
eMolecules 536031
IBM Patent System FC91C32A19D5E8FF7BA09A9C673976A3
KEGG Ligand C00542
Mcule MCULE-8748715647
Metabolights MTBLC17755
MolPort MolPort-003-846-107
Nikkaji J40.891C
PubChem 4083111 834
PubChem: Thomson Pharma 14994241
SureChEMBL SCHEMBL81860

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