Details of the Drug

General Information of Drug (ID: DMCGRV7)

• Drug Name: 1,2-Bis-(4-methoxy-phenyl)-ethane-1,2-dione
• Synonyms: 4,4'-Dimethoxybenzil; 1226-42-2; p-Anisil; Anisil; 1,2-bis(4-methoxyphenyl)ethane-1,2-dione; Bis(4-methoxyphenyl)ethanedione; Ethanedione, bis(4-methoxyphenyl)-; Di-p-anisoyl; p,p'-Dimethoxybenzil; 1,2-ethanedione, 1,2-bis(4-methoxyphenyl)-; YNANGXWUZWWFKX-UHFFFAOYSA-N; MFCD00008405; 1,2-Bis(4-methoxyphenyl)-1,2-ethanedione; 1,2-bis(4-methoxyphenyl)-ethane-1,2-dione; AE-641/01115007; W-108428; 4,4'-Dimethoxybenzil, 99+%; EINECS 214-960-5; NSC 19218; ACMC-1BZIL; p-Anisil; Di-p-anisoyl; 4,4\'-Dimethoxybenzil

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); 270.28
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H14O4
  IUPAC Name: 1,2-bis(4-methoxyphenyl)ethane-1,2-dione
  Canonical SMILES: COC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)OC
  InChI: InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
  InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71043
  CAS Number: 1226-42-2
  TTD ID: D0UZ8R

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.