Details of the Drug

General Information of Drug (ID: DMFXB21)

• Drug Name: 1,2-Di-p-tolyl-ethane-1,2-dione
• Synonyms: 4,4'-Dimethylbenzil; 3457-48-5; 1,2-Di-p-tolylethane-1,2-dione; p-Tolil; 1,2-bis(4-methylphenyl)ethane-1,2-dione; Ethanedione, bis(4-methylphenyl)-; 4,4'-Dimethyldibenzoyl; Ethandione, bis(p-tolyl)-; 1,2-dip-tolylethane-1,2-dione; BCWCEHMHCDCJAD-UHFFFAOYSA-N; MFCD00008554; AK105959; 1,2-Bis(4-methylphenyl)-1,2-ethanedione; AE-562/06268025; Di-p-tolylethanedione; EINECS 222-388-2; AC1Q5DTX; ACMC-209i8d; AC1L2S4L; Benzil-based compound, 18; SCHEMBL167254; 4,4'-Dimethylbenzil, 97%; CHEMBL192625; BDBM22740; DTXSID60188116

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); 238.28
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H14O2
  IUPAC Name: 1,2-bis(4-methylphenyl)ethane-1,2-dione
  Canonical SMILES: CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C
  InChI: InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
  InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 76996
  CAS Number: 3457-48-5
  TTD ID: D0UK5A

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

References

• [1] Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. J Med Chem. 2005 Apr 21;48(8):2906-15.