Details of the Drug

General Information of Drug (ID: DMO9SP1)

Drug Name

2-(2-phenyl-2-(piperazin-1-yl)ethyl)benzonitrile

Synonyms

CHEMBL213035; 2-(2-phenyl-2-(piperazin-1-yl)ethyl)benzonitrile

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)

291.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H21N3
IUPAC Name: 2-(2-phenyl-2-piperazin-1-ylethyl)benzonitrile
Canonical SMILES: C1CN(CCN1)C(CC2=CC=CC=C2C#N)C3=CC=CC=C3
InChI: InChI=1S/C19H21N3/c20-15-18-9-5-4-8-17(18)14-19(16-6-2-1-3-7-16)22-12-10-21-11-13-22/h1-9,19,21H,10-14H2
InChIKey: FCHUPCOGZXEFDS-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-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4345-8.