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
TTD ID
D09IWI

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.