Details of the Drug

General Information of Drug (ID: DMKWRCD)

Drug Name

1-(2-(2-ethylphenyl)-1-phenylethyl)piperazine

Synonyms

CHEMBL210126; 1-(2-(2-ethylphenyl)-1-phenylethyl)piperazine; SCHEMBL5458859

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)

294.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H26N2
IUPAC Name: 1-[2-(2-ethylphenyl)-1-phenylethyl]piperazine
Canonical SMILES: CCC1=CC=CC=C1CC(C2=CC=CC=C2)N3CCNCC3
InChI: InChI=1S/C20H26N2/c1-2-17-8-6-7-11-19(17)16-20(18-9-4-3-5-10-18)22-14-12-21-13-15-22/h3-11,20-21H,2,12-16H2,1H3
InChIKey: USQDYFAONFKQLW-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.