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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL397565
CHEMBL397565
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12N2O2S

Additional synonyms for CHEMBL397565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCSC[C@H](N)C(=O)O
Standard InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8 ...
Download InChI
Standard InChI Key GHSJKUNUIHUPDF-BYPYZUCNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL397565

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
164.2 164.0619 -3.73 5 114.64 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 4 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.02 9.07 -.68 -3.83 0 10 0.36

Structural Alerts

There are 3 structural alerts for CHEMBL397565. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHSJKUNUIHUPDF-BYPYZUCNSA-N
PubChem SID: 4253977
Wikipedia S-Aminoethyl-L-cysteine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL397565



BindingDB 50213732
Brenda 32965 30389 107543 12683 77003 164946 166633 30390 2036 16141 45879 170986 12684 15826 93875 97096 97301
ChEBI 497734
EPA CompTox Dashboard DTXSID40183588
Human Metabolome Database HMDB0029178
IBM Patent System AAEF4ABFE4A34B026246FE1E7549BFF8
Metabolights MTBLC497734
Nikkaji J33.378F
PDBe SLZ
PubChem 99558
PubChem: Thomson Pharma 16902242
SureChEMBL SCHEMBL110108
ZINC ZINC000005828978

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