Details of the Drug

General Information of Drug (ID: DMDS8AN)

Drug Name
(2R,3S,4S,5R)-2-hexylpiperidine-3,4,5-triol
Synonyms CHEMBL1090540; (2R,3S,4S,5R)-2-hexylpiperidine-3,4,5-triol; SCHEMBL19829307; BDBM50315255
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 217.31
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H23NO3
IUPAC Name
(2R,3S,4S,5R)-2-hexylpiperidine-3,4,5-triol
Canonical SMILES
CCCCCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O
InChI
InChI=1S/C11H23NO3/c1-2-3-4-5-6-8-10(14)11(15)9(13)7-12-8/h8-15H,2-7H2,1H3/t8-,9-,10+,11+/m1/s1
InChIKey
JVCIUBNETYXXOR-ZNSHCXBVSA-N
Cross-matching ID
PubChem CID
46866608
TTD ID
D0R4JZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucosylceramidase (GBA) TT1B5PU GLCM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of new beta-1-C-alkylated imino-L-iditols: A comparative study of their activity as beta-glucocerebrosidase inhibitors. Bioorg Med Chem. 2010 Apr 1;18(7):2645-50.