ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL80830
CHEMBL80830
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H13NO3S2

Additional synonyms for CHEMBL80830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(S)C(=O)N[C@@H](CS)C(=O)O
Standard InChI InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H ...
Download InChI
Standard InChI Key VUAFHZCUKUDDBC-BYPYZUCNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL80830

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
223.3 223.0337 0.52 4 144 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.01 - 1.03 -2.71 0 13 0.51

Structural Alerts

There are 8 structural alerts for CHEMBL80830. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VUAFHZCUKUDDBC-BYPYZUCNSA-N
PubChem SID: 144206698
Wikipedia Bucillamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80830



ACToR 65002-17-7
BindingDB 50406934
ChEBI 31312
DrugBank DB12160
DrugCentral 414
eMolecules 36757171
EPA CompTox Dashboard DTXSID2048587
FDA SRS R80LRA5WTF
IBM Patent System 3384C1750C3F23F55F0FB8BC4E15C62F
MolPort MolPort-008-266-641
Nikkaji J22.800A
PharmGKB PA166123566
PubChem 656604
PubChem: Drugs of the Future 12012740
PubChem: Thomson Pharma 15121491 15121490
SureChEMBL SCHEMBL121965
ZINC ZINC000000020222

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