Details of the Drug

General Information of Drug (ID: DM34IX5)

• Drug Name: 2,2-Dimethoxy-1,2-diphenyl-ethanone
• Synonyms: 24650-42-8; 2,2-Dimethoxy-2-phenylacetophenone; 2,2-Dimethoxy-1,2-diphenylethanone; Benzil dimethyl ketal; Kayacure BDMK; Irgacure 651; Ethanone, 2,2-dimethoxy-1,2-diphenyl-; Lucirin BDK; Photomer 51; Esacure KB 1; Irgacure 641; Irgacure 621; Irgacure I 651; Irgacure E 651; Benzil Dimethylketal; Irgacure 951; Benzil mono(dimethyl ketal); 2,2-Dimethoxy-1,2-diphenylethan-1-one; Benzil mono(dimethyl acetal); Benzil dimethyl acetal; alpha,alpha-Dimethoxy-alpha-phenylacetophenone; KB 1; 2,2-Dimethoxy-1,2-diphenyl-ethanone

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); 256.3
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H16O3
  IUPAC Name: 2,2-dimethoxy-1,2-diphenylethanone
  Canonical SMILES: COC(C1=CC=CC=C1)(C(=O)C2=CC=CC=C2)OC
  InChI: InChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
  InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 90571
  CAS Number: 24650-42-8
  TTD ID: D08AOG

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.