ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277857
CHEMBL277857
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13NO4S

Additional synonyms for CHEMBL277857 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)O
Standard InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9 ...
Download InChI
Standard InChI Key DJIMYYWAZIOWRD-KZLJYQGOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL277857

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
231.3 231.0565 -0.26 2 77.84 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 - 2.8 -.93 0 15 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL277857. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJIMYYWAZIOWRD-KZLJYQGOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277857



BindingDB 50140671
IBM Patent System B443A33DC5F0623BB33D0A90B61ED855
Nikkaji J718.605C
PubChem 10443886
PubChem: Thomson Pharma 15464487
SureChEMBL SCHEMBL3905729
ZINC ZINC000028102870

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