Details of the Drug

General Information of Drug (ID: DMY2PBO)

Drug Name

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

Synonyms

CHEMBL565382; SCHEMBL769133; BDBM50302921

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

295.8

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H26ClNO
IUPAC Name: 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one
Canonical SMILES: CCCCCC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
InChI: InChI=1S/C17H26ClNO/c1-5-6-7-11-15(19-17(2,3)4)16(20)13-9-8-10-14(18)12-13/h8-10,12,15,19H,5-7,11H2,1-4H3
InChIKey: OROOSQVGDDDAFY-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.