Details of the Drug

General Information of Drug (ID: DM2G8ON)

Drug Name
Dibutyl 2,2,2-trifluoro-1-phenylethyl phosphate
Synonyms CHEMBL573979; Dibutyl 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): 1 Molecular Weight (mw) 368.33
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H24F3O4P
IUPAC Name
dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate
Canonical SMILES
CCCCOP(=O)(OCCCC)OC(C1=CC=CC=C1)C(F)(F)F
InChI
InChI=1S/C16H24F3O4P/c1-3-5-12-21-24(20,22-13-6-4-2)23-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3
InChIKey
BREZEIOVGIZIOU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14026658
TTD ID
D02VYI

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.