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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16139
CHEMBL16139
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H17NO3S3

Additional synonyms for CHEMBL16139 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
Standard InChI InChI=1S/C11H17NO3S3/c1-7(5-16)9(13)12-6-11(17-2-3-18-11)4-8 ...
Download InChI
Standard InChI Key SWKDKPVRLQUCEM-SFYZADRCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16139

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
307.5 307.0371 1.41 3 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.32 - 4.62 1.05 0 18 0.77

Structural Alerts

There are 7 structural alerts for CHEMBL16139. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWKDKPVRLQUCEM-SFYZADRCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16139



BindingDB 50405696
PubChem 12821160
ZINC ZINC000028003664

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