Details of the Drug

General Information of Drug (ID: DMMY542)

Drug Name
Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam
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): 4 Molecular Weight (mw) 516.5
Logarithm of the Partition Coefficient (xlogp) -7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C18H32N2O15
IUPAC Name
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES
C([C@@H]1[C@@H]([C@@H]([C@@H](C(=N1)NO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8-,9-,10-,11+,12+,13-,14+,15-,17-,18+/m1/s1
InChIKey
AHRWQUNEPBVNOT-JUQSOTOUSA-N
Cross-matching ID
PubChem CID
46936258
DrugBank ID
DB01922
TTD ID
D06PCE

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 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.