Details of the Drug

General Information of Drug (ID: DMWY1QN)

• Drug Name: 1,2-Bis-(3-methoxy-phenyl)-ethane-1,2-dione
• Synonyms: 40101-17-5; 3,3'-Dimethoxybenzil; 1,2-bis(3-methoxyphenyl)ethane-1,2-dione; Ethanedione, bis(3-methoxyphenyl)-; 1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)-; PJGXOGKIVAJFTE-UHFFFAOYSA-N; MFCD00038221; Bis(3-methoxyphenyl)ethanedione; EINECS 254-793-5; ACMC-20a2cz; 3,3'-dimethoxy benzil; AC1Q5BUM; AC1L3WPM; 3,3'-Dimethoxydibenzoyl; Bis(3-methoxyphenyl)glyoxal; Benzil-based compound, 22; CHEMBL435109; SCHEMBL2156482; 3,3'-Dimethoxybenzil, 99%; DTXSID7068213; BDBM22744; CTK4I2455; 3,3''-Dimethoxybenzil, 99+%; ZINC2168289; 5327AB

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(3-methoxyphenyl)ethane-1,2-dione
  Canonical SMILES: COC1=CC=CC(=C1)C(=O)C(=O)C2=CC(=CC=C2)OC
  InChI: InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
  InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 123493
  CAS Number: 40101-17-5
  TTD ID: D01VAU

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.