General Information of the Compound
Compound ID
CP0001201
Compound Name
2-(N-Cyclopentylamino)-3'-methylpropiophenone
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Synonyms
2-(N-Cyclopentylamino)-3'-methylpropiophenone
BDBM50308114
CHEMBL592854
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Structure
Formula
C15H21NO
Molecular Weight
231.339
Canonical SMILES
CC(NC1CCCC1)C(=O)c1cccc(C)c1
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InChI
InChI=1S/C15H21NO/c1-11-6-5-7-13(10-11)15(17)12(2)16-14-8-3-4-9-14/h5-7,10,12,14,16H,3-4,8-9H2,1-2H3
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InChIKey
VLLKJTHFWNJPCE-UHFFFAOYSA-N
Physicochemical Property
logP
3.09842
Rotatable Bonds
4
Heavy Atom Count
17
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 45141381
SID: 92391335
ChEMBL ID
CHEMBL592854
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)  1
1
IC50 = 842 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)  1
1
IC50 = 8700 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)  1
1
IC50 > 100 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(N-Cyclopentylamino)-3'-methylpropiophenone )
Drug Name 2-(N-Cyclopentylamino)-3'-methylpropiophenone
Target(s)
Dopamine transporter (DAT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor