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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL364734
CAS Number
24650-42-8
TTD ID
D08AOG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.