Details of the Drug

General Information of Drug (ID: DMZNM52)

• Drug Name: PMID27977313-Compound-32
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 274.1
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H9Cl2NO3
  IUPAC Name: (E)-2,3-dichloro-4-(4-methylanilino)-4-oxobut-2-enoic acid
  Canonical SMILES: CC1=CC=C(C=C1)NC(=O)/C(=C(/C(=O)O)\\Cl)/Cl
  InChI: InChI=1S/C11H9Cl2NO3/c1-6-2-4-7(5-3-6)14-10(15)8(12)9(13)11(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b9-8+
  InChIKey: LYXYEAXSHFSVNI-CMDGGOBGSA-N
• Cross-matching ID:
  PubChem CID: 3004002
  TTD ID: D05HHG

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]

References

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