Details of the Drug

General Information of Drug (ID: DMQUAP2)

Drug Name
4-(2-fluoro-6-(2-fluorophenoxy)phenyl)piperidine
Synonyms CHEMBL598346; 4-(2-fluoro-6-(2-fluorophenoxy)phenyl)piperidine
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) 289.32
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H17F2NO
IUPAC Name
4-[2-fluoro-6-(2-fluorophenoxy)phenyl]piperidine
Canonical SMILES
C1CNCCC1C2=C(C=CC=C2F)OC3=CC=CC=C3F
InChI
InChI=1S/C17H17F2NO/c18-13-4-1-2-6-15(13)21-16-7-3-5-14(19)17(16)12-8-10-20-11-9-12/h1-7,12,20H,8-11H2
InChIKey
ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46230654
TTD ID
D0W8YO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_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
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and pharmacological evaluation of phenoxy pyridyl derivatives as dual norepinephrine reuptake inhibitors and 5-HT1A partial agon... Bioorg Med Chem Lett. 2010 Feb 1;20(3):1114-7.