Details of the Drug

General Information of Drug (ID: DMWB2YX)

• Drug Name: 4-aryl quinol derivative 5
• Synonyms: PMID27977313-Compound-24
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 379.4
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H17NO4S
  IUPAC Name: 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2C4(C=CC(=O)C=C4)O
  InChI: InChI=1S/C21H17NO4S/c1-15-6-8-18(9-7-15)27(25,26)22-19-5-3-2-4-16(19)14-20(22)21(24)12-10-17(23)11-13-21/h2-14,24H,1H3
  InChIKey: NLFCLJPNQJYXHL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10474852
  TTD ID: D0VA1R

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.