General Information of the Compound
Compound ID
CP0573052
Compound Name
Reboxe- tine
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Synonyms
(2r)-2-[(R)-(2-Ethoxyphenoxy)(Phenyl)methyl]morpholine
(R,R)-Reboxetine
71620-89-8
AC1L2RJ0
AJ-47614
AK431803
AKOS015966368
AN-34535
BCP12060
CHEBI:135342
CHEMBL383921
DB00234
DTXSID1048257
Edronax (TN)
HSDB 7701
MolPort-005-943-618
Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-rel-
Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, (R*,R*)-
Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-
Reboxetine
Reboxetine [INN:BAN]
SCHEMBL34533
ZINC3996032
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Structure
Formula
C19H23NO3
Molecular Weight
313.397
Canonical SMILES
CCOc1ccccc1O[C@@H]([C@H]1CNCCO1)c1ccccc1
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InChI
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1
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InChIKey
CBQGYUDMJHNJBX-RTBURBONSA-N
Physicochemical Property
logP
3.1938
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
39.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 127151
SID: 14923487
ChEMBL ID
CHEMBL383921
DrugBank ID
DB00234
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: PT01026, Sodium-dependent noradrenaline transporter
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Reboxetine )
Drug Name Reboxetine
Company Pfizer Pharmaceuticals
Indication
Depression
Approved
Target(s)
Norepinephrine transporter (NET)
 Target Info 
Inhibitor