Details of the Drug

General Information of Drug (ID: DMFYK6T)

Drug Name

1-(4-p-Tolyl-butyl)-piperidine

Synonyms

CHEMBL571073; 1-(4-p-Tolyl-butyl)-piperidine

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)

231.38

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H25N
IUPAC Name: 1-[4-(4-methylphenyl)butyl]piperidine
Canonical SMILES: CC1=CC=C(C=C1)CCCCN2CCCCC2
InChI: InChI=1S/C16H25N/c1-15-8-10-16(11-9-15)7-3-6-14-17-12-4-2-5-13-17/h8-11H,2-7,12-14H2,1H3
InChIKey: ZJZNOPQUDXUEDU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_HUMAN	Inhibitor	[1]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_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
Histamine H1 receptor (H1R)	DTT	HRH1	6.74E-01	0.13	0.43

Molecular Expression Atlas (MEA)

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References

1	Structural determinants for histamine H(1) affinity, hERG affinity and QTc prolongation in a series of terfenadine analogs. Bioorg Med Chem Lett. 2009 Sep 1;19(17):5043-7.