Details of the Drug

General Information of Drug (ID: DM6PV4W)

Drug Name

2-(tert-butylamino)-1-m-tolylpropan-1-one

Synonyms

CHEMBL566832; 2-(tert-butylamino)-1-m-tolylpropan-1-one; SCHEMBL769882; BDBM50302942

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)

219.32

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H21NO
IUPAC Name: 2-(tert-butylamino)-1-(3-methylphenyl)propan-1-one
Canonical SMILES: CC1=CC(=CC=C1)C(=O)C(C)NC(C)(C)C
InChI: InChI=1S/C14H21NO/c1-10-7-6-8-12(9-10)13(16)11(2)15-14(3,4)5/h6-9,11,15H,1-5H3
InChIKey: YDGOUEKZXBLUDG-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.