Details of the Drug

General Information of Drug (ID: DM2ETXB)

Drug Name

3-(piperidin-4-yl)-2-(o-tolyloxy)pyridine

Synonyms

CHEMBL596714; 3-(piperidin-4-yl)-2-(o-tolyloxy)pyridine

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)

268.35

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H20N2O
IUPAC Name: 2-(2-methylphenoxy)-3-piperidin-4-ylpyridine
Canonical SMILES: CC1=CC=CC=C1OC2=C(C=CC=N2)C3CCNCC3
InChI: InChI=1S/C17H20N2O/c1-13-5-2-3-7-16(13)20-17-15(6-4-10-19-17)14-8-11-18-12-9-14/h2-7,10,14,18H,8-9,11-12H2,1H3
InChIKey: BLKKGRNFYMEBJN-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]

------------------------------------------------------------------------------------

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.