General Information of the Compound
Compound ID
CP0000316
Compound Name
1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one
    Show/Hide
Synonyms
1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one
AC1MHR9I
BDBM50302930
CHEMBL565396
SCHEMBL769683
    Show/Hide
Structure
Formula
C13H18BrNO
Molecular Weight
284.197
Canonical SMILES
CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
    Show/Hide
InChI
InChI=1S/C13H18BrNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
    Show/Hide
InChIKey
GIDJZDYNVHMFAH-UHFFFAOYSA-N
Physicochemical Property
logP
3.4084
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 3031062
ChEMBL ID
CHEMBL565396
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 511 nM
   TI
   LI
   LO
   TS
2
IC50 = 950 nM
   TI
   LI
   LO
   TS
3
Ki = 4200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 5600 nM
   TI
   LI
   LO
   TS
2
IC50 = 6500 nM
   TI
   LI
   LO
   TS
3
Ki > 7140 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 100 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one )
Drug Name 1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one
Target(s)
Dopamine transporter (DAT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor