Details of the Drug

General Information of Drug (ID: DMXI4V8)

Drug Name
N-(Propylamide-acetophenone)-1-deoxynojirimycin
Synonyms CHEMBL589341; N-(Propylamide-acetophenone)-1-deoxynojirimycin
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): 1 Molecular Weight (mw) 434.5
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H30N2O7
IUPAC Name
4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide
Canonical SMILES
C#CCOC1=CC=C(C=C1)C(=O)CCC(=O)NCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChI
InChI=1S/C22H30N2O7/c1-2-12-31-16-6-4-15(5-7-16)18(26)8-9-20(28)23-10-3-11-24-13-19(27)22(30)21(29)17(24)14-25/h1,4-7,17,19,21-22,25,27,29-30H,3,8-14H2,(H,23,28)/t17-,19+,21-,22-/m1/s1
InChIKey
AAWCULUAQOJFJX-HGIWEUDGSA-N
Cross-matching ID
PubChem CID
46229705
ChEBI ID
CHEMBL589341
TTD ID
D09IWI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Nanomolar affinity, iminosugar-based chemical probes for specific labeling of lysosomal glucocerebrosidase. Bioorg Med Chem. 2010 Jan 1;18(1):267-73.