Details of the Drug

General Information of Drug (ID: DM6EYQ2)

Drug Name

(RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine

Synonyms

CHEMBL219649; (RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine; BDBM50202396

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): 1

Molecular Weight (mw)

286.2

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H21Cl2N
IUPAC Name: 2-[1-(3,4-dichlorophenyl)butyl]piperidine
Canonical SMILES: CCCC(C1CCCCN1)C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C15H21Cl2N/c1-2-5-12(15-6-3-4-9-18-15)11-7-8-13(16)14(17)10-11/h7-8,10,12,15,18H,2-6,9H2,1H3
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter. J Med Chem. 2007 Jan 25;50(2):219-32.