ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL206468
CHEMBL206468
Compound Name AFEGOSTAT
ChEMBL Synonyms Isofagomine | AFEGOSTAT | AT2101 | AFEGOSTAT TARTRATE
Max Phase 2
Trade Names
Molecular Formula C6H13NO3

Additional synonyms for CHEMBL206468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1CNC[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5 ...
Download InChI
Standard InChI Key QPYJXFZUIJOGNX-HSUXUTPPSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL206468

Molecule Features

CHEMBL206468 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-glucocerebrosidase stabiliser Beta-glucocerebrosidase PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gaucher DiseaseD005776Orphanet:355Gaucher disease2ClinicalTrials

Clinical Data

ClinicalTrials.gov AFEGOSTAT
The Cochrane Collaboration AFEGOSTAT

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
147.2 147.0895 -2.08 1 72.72 BASE


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
- 8.67 -1.55 -2.87 0 10 0.34

Structural Alerts

There are no structural alerts for CHEMBL206468

Compound Cross References

ChemSpider ChemSpider:QPYJXFZUIJOGNX-HSUXUTPPSA-N
PubChem SID: 85267413

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL206468



ACToR 169105-89-9
BindingDB 50182801
Brenda 202729 74920 74922 4362
DrugBank DB04545
EPA CompTox Dashboard DTXSID20168651
FDA SRS G23AP190YS
Guide to Pharmacology 7410
IBM Patent System B548BDEF4924CEC1C158D48E6DC10846
Nikkaji J716.157C
PDBe IFM
PubChem 447607
PubChem: Thomson Pharma 15321577 15120115
SureChEMBL SCHEMBL581577
ZINC ZINC000003813668

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