Details of the Drug

General Information of Drug (ID: DMPO3CJ)

Drug Name

2-(N-tert-Butylamino)-3'-chlorohexanophenone

Synonyms

CHEMBL576622; SCHEMBL634045; BDBM50302931

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)

281.82

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H24ClNO
IUPAC Name: 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one
Canonical SMILES: CCCCC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
InChI: InChI=1S/C16H24ClNO/c1-5-6-10-14(18-16(2,3)4)15(19)12-8-7-9-13(17)11-12/h7-9,11,14,18H,5-6,10H2,1-4H3
InChIKey: WSLDIWPVDFGUNH-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 cocaine addiction. J Med Chem. 2009 Nov 12;52(21):6768-81.