Details of the Drug

General Information of Drug (ID: DM58S47)

• Drug Name: 1-(3-Bromomethyl-phenyl)-2,2,2-trifluoro-ethanone
• Synonyms: 3-Trifluoroacetylbenzyl bromide; 370104-05-5; 1-[3-(bromomethyl)phenyl]-2,2,2-trifluoroethan-1-one; CHEMBL322727; SCHEMBL19745468; BDBM10502; MolPort-039-241-133; ZINC13864123; 1-[3-(bromomethyl)phenyl]-2,2,2-trifluoroethanone; 1-[3-(bromomethyl)-phenyl]-2,2,2-trifluoro-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); 267.04
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H6BrF3O
  IUPAC Name: 1-[3-(bromomethyl)phenyl]-2,2,2-trifluoroethanone
  Canonical SMILES: C1=CC(=CC(=C1)C(=O)C(F)(F)F)CBr
  InChI: InChI=1S/C9H6BrF3O/c10-5-6-2-1-3-7(4-6)8(14)9(11,12)13/h1-4H,5H2
  InChIKey: PJBFZGACRBKRKV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10858440
  CAS Number: 370104-05-5
  TTD ID: D0D5QT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_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
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] A structure-based design approach to the development of novel, reversible AChE inhibitors. J Med Chem. 2001 Sep 27;44(20):3203-15.