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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110830
CHEMBL110830
Compound Name DIDEOXYIMINOXYLITOL
ChEMBL Synonyms Piperidine-3,4,5-Triol | dideoxyiminoxylitol
Max Phase 0
Trade Names
Molecular Formula C5H11NO3

Additional synonyms for CHEMBL110830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1CNC[C@H](O)[C@H]1O
Standard InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+
Standard InChI Key RMCNETIHECSPMZ-SCDXWVJYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL110830

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
133.2 133.0739 -2.33 0 72.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.79 8.2 -1.41 -2.28 0 9 0.3

Structural Alerts

There are no structural alerts for CHEMBL110830

Compound Cross References

ChemSpider ChemSpider:RMCNETIHECSPMZ-SCDXWVJYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL110830



BindingDB 50182798
Brenda 66265 85275
IBM Patent System 99439CB60CAA0BC8F6BE6BD6CC748EED
Nikkaji J685.337D
PDBe XDN
PubChem: Thomson Pharma 15339183
SureChEMBL SCHEMBL955713
ZINC ZINC000100872034

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