General Information of the Compound
Compound ID
CP0480363
Compound Name
2-Aminomethyl-5-(p-bromophenyl)tetrahydrofuran
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Synonyms
2-Aminomethyl-5-(p-bromophenyl)tetrahydrofuran
CHEMBL461268
SCHEMBL2689197
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Structure
Formula
C11H14BrNO
Molecular Weight
256.143
Canonical SMILES
NCC1CCC(O1)c1ccc(Br)cc1
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InChI
InChI=1S/C11H14BrNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-4,10-11H,5-7,13H2
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InChIKey
NZCDMSTWUUULEH-UHFFFAOYSA-N
Physicochemical Property
logP
2.6279
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
35.25
Hydrogen Bond Donor Count
1
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: 11644566
SID: 16747887
ChEMBL ID
CHEMBL461268
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 = 167 nM
   TI
   LI
   LO
   TS
2
Ki = 6117 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 = 59 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 = 50 nM
   TI
   LI
   LO
   TS
2
Ki = 1114 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-Aminomethyl-5-(p-bromophenyl)tetrahydrofuran )
Drug Name 2-Aminomethyl-5-(p-bromophenyl)tetrahydrofuran
Target(s)
Norepinephrine transporter (NET)
Inhibitor
Dopamine transporter (DAT)
Inhibitor
Serotonin transporter (SERT)
Inhibitor