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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL158934
CHEMBL158934
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N2O6S

Additional synonyms for CHEMBL158934 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CSc1cc(CC(N)C(=O)O)cc(O)c1O)C(=O)O
Standard InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)2 ...
Download InChI
Standard InChI Key SXISMOAILJWTID-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL158934

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
316.3 316.0729 -0.44 7 167.1 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 1 8 8 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.04 9.39 -1.39 -3.98 1 21 0.29

Structural Alerts

There are 4 structural alerts for CHEMBL158934. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SXISMOAILJWTID-UHFFFAOYSA-N
Wikipedia Cysteinyldopa

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL158934



ACToR 19641-92-0
IBM Patent System 984407339778A8F0B80C81617C606E85
Nikkaji J2.369.456E
PubChem 29719
PubChem: Thomson Pharma 15073907
SureChEMBL SCHEMBL547145

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