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
Structure
3D MOL 2D MOL
#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 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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.