Details of the Drug

General Information of Drug (ID: DMVEQ2P)

• Drug Name: PMID26560530-Compound-26
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 458.4
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C22H18O11
  IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
  Canonical SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
  InChI: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
  InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
• Cross-matching ID:
  PubChem CID: 65064
  ChEBI ID: CHEBI:4806
  CAS Number: 989-51-5
  DrugBank ID: DB12116
  TTD ID: D0EA3E

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tissue transglutaminase (TG2)	TT2F4OL	TGM2_HUMAN	Inhibitor	[1]

References

• [1] Transglutaminase inhibitors: a patent review.Expert Opin Ther Pat. 2016;26(1):49-63.