Details of the Drug

General Information of Drug (ID: DMCHILK)

Drug Name
1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione
Synonyms
1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione; 59411-15-3; PubChem22503; AC1M6ONN; Benzil-based compound, 19; AC1Q2DS8; SCHEMBL2156354; CHEMBL193140; 1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione; CTK5A9919; BDBM22741; DTXSID20368619; MolPort-000-513-246; ZINC3311689; AKOS000118620; MCULE-1712710570; NE45262; AJ-44881; ST010102; KB-213539; J3.541.808C; EN300-11497
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) 238.28
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H14O2
IUPAC Name
1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)C(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKey
UJARQLWFLLIFBN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2427416
CAS Number
59411-15-3
TTD ID
D0N8YZ

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.