Details of the Drug

General Information of Drug (ID: DMXTUE1)

• Drug Name: Acyl oxymethyl acrylamide ester derivative 1
• Synonyms: PMID27977313-Compound-26
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 540.5
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C23H26F6N2O6
  IUPAC Name: 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
  Canonical SMILES: CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C(=C)COC(=O)C1=C(C=CC=C1C(F)(F)F)C(F)(F)F
  InChI: InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)
  InChIKey: PIBIRGYHHYAZIQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56945839
  TTD ID: D0Z2MX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytoplasmic thioredoxin reductase (TXNRD1)	TTR7UJ3	TRXR1_HUMAN	Inhibitor	[1]
Glutathione reductase (GR)	TTEP6RV	GSHR_HUMAN	Inhibitor	[1]

References

• [1] Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.