Details of the Drug

General Information of Drug (ID: DMHV14R)

Drug Name
Alpha-acarviosinyl-(1-->7)-3-alpha-D-glucopyranosylpropen
Synonyms 156715-37-6
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 462.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C25H31N2NaO5
IUPAC Name
sodium;3-[2-[[(1R,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
Canonical SMILES
CCCCCNC(=O)C1=COC(=N1)[C@@H]2[C@H]3CC[C@H]([C@@H]2CC4=CC=CC=C4CCC(=O)[O-])O3.[Na+]
InChI
InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20+,21+,23-;/m0./s1
InChIKey
WOHSQDNIXPEQAE-SLWCZEQYSA-M
Cross-matching ID
PubChem CID
23724922
TTD ID
D0A5MA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pancreatic alpha-amylase (AMY2A) TTCGSZ4 AMYP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Enzymatic synthesis of a selective inhibitor for alpha-glucosidases: alpha-acarviosinyl-(1-->9)-3-alpha-D-glucopyranosylpropen. J Agric Food Chem. 2008 Jul 9;56(13):5324-30.