Details of the Drug

General Information of Drug (ID: DMS9COH)

• Drug Name: Acarbose Derived Hexasaccharide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 969.9
  Logarithm of the Partition Coefficient (xlogp); -12.8
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 20
  Hydrogen Bond Acceptor Count (hbondacc); 29
• Chemical Identifiers:
  Formula: C37H63NO28
  IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(1S,4R,5S,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
  Canonical SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)CO
  InChI: InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1
  InChIKey: MBNITLCAVXHYER-AGOKNQOUSA-N
• Cross-matching ID:
  PubChem CID: 46936851
  DrugBank ID: DB03971
  TTD ID: D03AHW

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]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.