Details of the Drug

General Information of Drug (ID: DMBL5J9)

• Drug Name: PMID27977313-Compound-31
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 316.2
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H15Cl2NO3
  IUPAC Name: (E)-2,3-dichloro-4-(2,6-diethylanilino)-4-oxobut-2-enoic acid
  Canonical SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)/C(=C(/C(=O)O)\\Cl)/Cl
  InChI: InChI=1S/C14H15Cl2NO3/c1-3-8-6-5-7-9(4-2)12(8)17-13(18)10(15)11(16)14(19)20/h5-7H,3-4H2,1-2H3,(H,17,18)(H,19,20)/b11-10+
  InChIKey: JDSFJBVJTZVNIT-ZHACJKMWSA-N
• Cross-matching ID:
  PubChem CID: 2781092
  TTD ID: D01XRW

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.