Details of the Drug

General Information of Drug (ID: DM9Z1NY)

Drug Name
1,2-bis(2,3-fluorophenyl)ethane-1,2-dione
Synonyms CHEMBL395018; 1,2-bis(2,3-fluorophenyl)ethane-1,2-dione; SCHEMBL3184940
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) 282.19
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H6F4O2
IUPAC Name
1,2-bis(2,3-difluorophenyl)ethane-1,2-dione
Canonical SMILES
C1=CC(=C(C(=C1)F)F)C(=O)C(=O)C2=C(C(=CC=C2)F)F
InChI
InChI=1S/C14H6F4O2/c15-9-5-1-3-7(11(9)17)13(19)14(20)8-4-2-6-10(16)12(8)18/h1-6H
InChIKey
LJRGNWLITYAYFC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22574224
TTD ID
D05LTW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
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 Analysis of the inhibition of mammalian carboxylesterases by novel fluorobenzoins and fluorobenzils. Bioorg Med Chem. 2007 Jun 1;15(11):3801-17.