Details of the Drug

General Information of Drug (ID: DM5IWX2)

• Drug Name: 4-aryl quinol derivative 4
• Synonyms: PMID27977313-Compound-23
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 383.4
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H14FNO4S
  IUPAC Name: 4-[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
  Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)F)C=C2C4(C=CC(=O)C=C4)O
  InChI: InChI=1S/C20H14FNO4S/c21-15-6-7-18-14(12-15)13-19(20(24)10-8-16(23)9-11-20)22(18)27(25,26)17-4-2-1-3-5-17/h1-13,24H
  InChIKey: KASRNHWIQQCDNO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10430033
  TTD ID: D01WCU

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.