Details of the Drug

General Information of Drug (ID: DMW47VA)

Drug Name

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

Synonyms

CHEMBL565593; 2-(N-tert-Butylamino)-3'-chlorooctanophenone; SCHEMBL633368; HHZNTCLXZVSLGW-UHFFFAOYSA-N; BDBM50302909

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)

309.9

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H28ClNO
IUPAC Name: 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one
Canonical SMILES: CCCCCCC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
InChI: InChI=1S/C18H28ClNO/c1-5-6-7-8-12-16(20-18(2,3)4)17(21)14-10-9-11-15(19)13-14/h9-11,13,16,20H,5-8,12H2,1-4H3
InChIKey: HHZNTCLXZVSLGW-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.