Details of the Drug

General Information of Drug (ID: DM859ZQ)

• Drug Name: Palmarumycin derivative 1
• Synonyms: PMID27977313-Compound-33
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 316.3
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H12O4
  IUPAC Name: 8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
  Canonical SMILES: C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2
  InChI: InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H
  InChIKey: LVOXAJYEGVDSQA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 196959
  CAS Number: 159933-90-1
  TTD ID: D0HH1K

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.