General Information of the Compound
Compound ID
CP0372821
Compound Name
2-(2'-Aminoethyl)-5-benzyltetrahydrofuran
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Synonyms
2-(2'-Aminoethyl)-5-benzyltetrahydrofuran
BDBM50276507
CHEMBL448912
SCHEMBL2691374
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Structure
Formula
C13H19NO
Molecular Weight
205.301
Canonical SMILES
NCCC1CCC(Cc2ccccc2)O1
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InChI
InChI=1S/C13H19NO/c14-9-8-12-6-7-13(15-12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,14H2
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InChIKey
FZRYLYZNENTFJM-UHFFFAOYSA-N
Physicochemical Property
logP
2.1255
Rotatable Bonds
4
Heavy Atom Count
15
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
15

"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: 11672904
SID: 16776769
ChEMBL ID
CHEMBL448912
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)  2
1
IC50 = 565 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 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)  2
1
IC50 = 347 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 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 = 2260 nM
   TI
   LI
   LO
   TS
2
Ki = 3822 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(2'-Aminoethyl)-5-benzyltetrahydrofuran )
Drug Name 2-(2'-Aminoethyl)-5-benzyltetrahydrofuran
Target(s)
Norepinephrine transporter (NET)
Inhibitor
Dopamine transporter (DAT)
Inhibitor
Serotonin transporter (SERT)
Inhibitor