Details of the Drug

General Information of Drug (ID: DMEW49T)

• Drug Name: Bis(2,4-dinitrophenyl)sulfane
• Synonyms: Sulfide, bis(2,4-dinitrophenyl); 2,4-dinitrophenyl sulfide; CHEMBL204688; NSC633009; 2253-67-0; Benzene, 1,1'-thiobis(2,4-dinitro-; BRN 2067338; AI3-16371; 1-[(2,4-Dinitrophenyl)sulfanyl]-2,4-dinitrobenzene; Benzene, 1,1'-thiobis[2,4-dinitro-; 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitro-benzene; bis(2,4-dinitrophenyl)sulfane; NSC44806; AC1L3VGX; 1-[(2,4-dinitrophenyl)thio]-2,4-dinitrobenzene; SCHEMBL1032814; CTK5I2738; DTXSID00177044; MolPort-001-016-796; DMIUPZAMXYQKBR-UHFFFAOYSA-N; ZINC1846448; ZX-AT024794; NSC-44806

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 366.27
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C12H6N4O8S
  IUPAC Name: 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene
  Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C12H6N4O8S/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
  InChIKey: DMIUPZAMXYQKBR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 95960
  CAS Number: 2253-67-0
  TTD ID: D09GTJ

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] Specific inhibitors of Plasmodium falciparum thioredoxin reductase as potential antimalarial agents. Bioorg Med Chem Lett. 2006 Apr 15;16(8):2283-92.