Details of the Drug

General Information of Drug (ID: DMWHAKG)

• Drug Name: PMID27977313-Compound-30
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 374.3
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H14O6
  IUPAC Name: 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
  Canonical SMILES: CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
  InChI: InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
  InChIKey: OEEOHKZVBKYMBA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 99298
  ChEBI ID: CHEBI:6002
  CAS Number: 20175-84-2
  TTD ID: D0S3QX

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.