Details of the Drug

General Information of Drug (ID: DM6QK7E)

Drug Name

N-benzyl-N-isobutylpiperidin-4-amine

Synonyms

CHEMBL207837; N-benzyl-N-isobutylpiperidin-4-amine; SCHEMBL5994946; ZINC36093165

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)

246.39

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H26N2
IUPAC Name: N-benzyl-N-(2-methylpropyl)piperidin-4-amine
Canonical SMILES: CC(C)CN(CC1=CC=CC=C1)C2CCNCC2
InChI: InChI=1S/C16H26N2/c1-14(2)12-18(16-8-10-17-11-9-16)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3
InChIKey: LDELVNUHOAVIQP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

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References

1	N-Alkyl-N-arylmethylpiperidin-4-amines: novel dual inhibitors of serotonin and norepinephrine reuptake. Bioorg Med Chem Lett. 2006 May 15;16(10):2714-8.