Details of the Drug

General Information of Drug (ID: DMDJ9QA)

Drug Name
Diethyl 2,2,2-trifluoro-1-phenylethyl phosphate
Synonyms CHEMBL575301; Diethyl 2,2,2-trifluoro-1-phenylethyl phosphate
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) 312.22
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C12H16F3O4P
IUPAC Name
diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate
Canonical SMILES
CCOP(=O)(OCC)OC(C1=CC=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H16F3O4P/c1-3-17-20(16,18-4-2)19-11(12(13,14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
LLGREQYHEQMYRW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14026656
CAS Number
120245-10-5
TTD ID
D01GSO

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 Synthesis of organophosphates with fluorine-containing leaving groups as serine esterase inhibitors with potential for Alzheimer disease therapeutics. Bioorg Med Chem Lett. 2009 Oct 1;19(19):5528-30.