Details of the Drug

General Information of Drug (ID: DMCZHBI)

Drug Name
N-(Propylamide-benzophenone)-1-deoxynojirimycin
Synonyms CHEMBL590070; N-(Propylamide-benzophenone)-1-deoxynojirimycin; BDBM50308672
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) 482.5
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H30N2O7
IUPAC Name
4-(4-prop-2-ynoxybenzoyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
Canonical SMILES
C#CCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)NCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
InChI
InChI=1S/C26H30N2O7/c1-2-14-35-20-10-8-18(9-11-20)23(31)17-4-6-19(7-5-17)26(34)27-12-3-13-28-15-22(30)25(33)24(32)21(28)16-29/h1,4-11,21-22,24-25,29-30,32-33H,3,12-16H2,(H,27,34)/t21-,22+,24-,25-/m1/s1
InChIKey
ISWDTKRAKJESLP-PEISPCAHSA-N
Cross-matching ID
PubChem CID
46229704
ChEBI ID
CHEMBL590070
TTD ID
D0Q7SF
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.