Details of the Drug

General Information of Drug (ID: DMWS2HL)

• Drug Name: 1,2-bis(2,3,6-trifluorophenyl)ethane-1,2-dione
• Synonyms: CHEMBL242722; 1,2-bis(2,3,6-trifluorophenyl)ethane-1,2-dione

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); 318.17
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C14H4F6O2
  IUPAC Name: 1-(2,3,5-trifluorophenyl)-2-(2,3,6-trifluorophenyl)ethane-1,2-dione
  Canonical SMILES: C1=CC(=C(C(=C1F)C(=O)C(=O)C2=C(C(=CC(=C2)F)F)F)F)F
  InChI: InChI=1S/C14H4F6O2/c15-5-3-6(11(19)9(18)4-5)13(21)14(22)10-7(16)1-2-8(17)12(10)20/h1-4H
  InChIKey: NHBDBTHCQQXYBY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44428839
  TTD ID: D0E2IG

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] Analysis of the inhibition of mammalian carboxylesterases by novel fluorobenzoins and fluorobenzils. Bioorg Med Chem. 2007 Jun 1;15(11):3801-17.