Details of the Drug

General Information of Drug (ID: DM85ZCW)

Drug Name

2-(N-Pyrrolidinyl)-3'-bromopropiophenone

Synonyms

CHEMBL599230; BDBM50308117

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)

296.2

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H18BrNO
IUPAC Name: 1-(3-bromophenyl)-2-piperidin-1-ylpropan-1-one
Canonical SMILES: CC(C(=O)C1=CC(=CC=C1)Br)N2CCCCC2
InChI: InChI=1S/C14H18BrNO/c1-11(16-8-3-2-4-9-16)14(17)12-6-5-7-13(15)10-12/h5-7,10-11H,2-4,8-9H2,1H3
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Synthesis and biological evaluation of bupropion analogues as potential pharmacotherapies for smoking cessation. J Med Chem. 2010 Mar 11;53(5):2204-14.