Details of the Drug

General Information of Drug (ID: DMI457Y)

Drug Name
2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one
Synonyms CHEMBL566886; 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one; AC1MHKA5; SCHEMBL770048; BDBM50302929
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): 0 Molecular Weight (mw) 253.77
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H20ClNO
IUPAC Name
2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one
Canonical SMILES
CCC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
InChI
InChI=1S/C14H20ClNO/c1-5-12(16-14(2,3)4)13(17)10-7-6-8-11(15)9-10/h6-9,12,16H,5H2,1-4H3
InChIKey
PGTPXIBBHIHMQS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3027752
TTD ID
D0R8EV

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]
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
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 smoking cessation. J Med Chem. 2010 Mar 11;53(5):2204-14.