Details of the Drug

General Information of Drug (ID: DM1W3L9)

Drug Name

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

Synonyms

CHEMBL580143; BDBM50308119

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)

247.33

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H21NO2
IUPAC Name: 1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
Canonical SMILES: CC(C(=O)C1=CC(=CC=C1)OC)N2CCCCC2
InChI: InChI=1S/C15H21NO2/c1-12(16-9-4-3-5-10-16)15(17)13-7-6-8-14(11-13)18-2/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKey: VIWKHXNVEIOPSC-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.