Details of the Drug

General Information of Drug (ID: DMVKQT8)

Drug Name
SALACINOL
Synonyms
SALACINOL; 200399-47-9; CHEMBL239249; CHEMBL1208974; AC1O52U7; BDBM50180585; BDBM50330955; FT-0674499; 1,4-dideoxy-1,4-{(S)-[(2S,3S)-2,4-dihydroxy-3-(sulfooxy)butyl]episulfoniumylidene}-D-arabinitol; 1,4-Dideoxy-1,4-[(S)-[(2S,3S)-2,4-dihydroxy-3-(sulfooxy)butyl]episulfoniumylidene]-D-arabinitol Inner Salt; [(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,3-dihydroxybutan-2-yl] sulfate
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 334.4
Logarithm of the Partition Coefficient (xlogp) -3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C9H18O9S2
IUPAC Name
[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,3-dihydroxybutan-2-yl] sulfate
Canonical SMILES
C1[C@H]([C@@H]([C@H]([S+]1C[C@H]([C@H](CO)OS(=O)(=O)[O-])O)CO)O)O
InChI
InChI=1S/C9H18O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2/t5-,6-,7+,8-,9+,19?/m1/s1
InChIKey
SOWRVDSZMRPKRG-XESHOGEWSA-N
Cross-matching ID
PubChem CID
6451151
ChEBI ID
CHEMBL239249
CAS Number
200399-47-9
TTD ID
D07TSW
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
Intestinal maltase-glucoamylase (MGAM) TTXWASR MGA_HUMAN Inhibitor [1]
Lysosomal alpha-glucosidase (GAA) TTLPC70 LYAG_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Intestinal maltase-glucoamylase (MGAM) DTT MGAM 4.59E-01 -0.02 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Probing the active-site requirements of human intestinal N-terminal maltase-glucoamylase: Synthesis and enzyme inhibitory activities of a six-membe... Bioorg Med Chem. 2010 Nov 15;18(22):7794-8.
2 Alpha-glucosidase inhibitor from Kothala-himbutu (Salacia reticulata WIGHT). J Nat Prod. 2008 Jun;71(6):981-4.