Details of the Drug

General Information of Drug (ID: DM1SN37)

Drug Name

2-(2-fluorophenoxy)-3-(piperidin-4-yl)pyridine

Synonyms

CHEMBL597530; 2-(2-fluorophenoxy)-3-(piperidin-4-yl)pyridine; SCHEMBL13769759

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

272.32

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H17FN2O
IUPAC Name: 2-(2-fluorophenoxy)-3-piperidin-4-ylpyridine
Canonical SMILES: C1CNCCC1C2=C(N=CC=C2)OC3=CC=CC=C3F
InChI: InChI=1S/C16H17FN2O/c17-14-5-1-2-6-15(14)20-16-13(4-3-9-19-16)12-7-10-18-11-8-12/h1-6,9,12,18H,7-8,10-11H2
InChIKey: OTTUCFBNHXCUBH-UHFFFAOYSA-N

Cross-matching ID

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]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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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.