General Information of the Compound
Compound ID
CP0000908
Compound Name
1-(3-chlorophenyl)-2-(dimethylamino)propan-1-one
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Synonyms
1-(3-chlorophenyl)-2-(dimethylamino)propan-1-one
2-(N,N-Dimethylamino)-3''-chloropropiophenone
2-(N,N-Dimethylamino)-3'-chloropropiophenone
740079-95-2
AKOS009983839
BDBM50302908
CHEMBL566830
SCHEMBL769582
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Structure
Formula
C11H14ClNO
Molecular Weight
211.692
Canonical SMILES
CC(N(C)C)C(=O)c1cccc(Cl)c1
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InChI
InChI=1S/C11H14ClNO/c1-8(13(2)3)11(14)9-5-4-6-10(12)7-9/h4-8H,1-3H3
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InChIKey
UYZAXUWVJGHEFL-UHFFFAOYSA-N
Physicochemical Property
logP
2.4728
Rotatable Bonds
3
Heavy Atom Count
14
Polar Areas
20.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
14

"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).

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PubChem ID
CID: 43794735
SID: 87225183
ChEMBL ID
CHEMBL566830
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 = 1534 nM
   TI
   LI
   LO
   TS
2
IC50 = 1750 nM
   TI
   LI
   LO
   TS
3
Ki = 4133 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 = 1260 nM
   TI
   LI
   LO
   TS
2
IC50 = 1520 nM
   TI
   LI
   LO
   TS
3
Ki = 3090 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-chlorophenyl)-2-(dimethylamino)propan-1-one )
Drug Name 1-(3-chlorophenyl)-2-(dimethylamino)propan-1-one
Target(s)
Dopamine transporter (DAT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor