Details of the Drug

General Information of Drug (ID: DM7TW5Z)

• Drug Name: 4-aryl quinol derivative 2
• Synonyms: PMID27977313-Compound-21
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 243.28
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H9NO2S
  IUPAC Name: 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
  Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)C3(C=CC(=O)C=C3)O
  InChI: InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H
  InChIKey: SDYBYKXWYDVVKP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 482697
  CAS Number: 485842-97-5
  TTD ID: D00TXZ
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.