General Information of the Compound
Compound ID
CP0384761
Compound Name
(+/-)-3-((naphthalen-2-yloxy)methyl)pyrrolidine
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Synonyms
(+/-)-3-((naphthalen-2-yloxy)methyl)pyrrolidine
BDBM50278523
CHEMBL451460
SCHEMBL2227832
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Structure
Formula
C15H17NO
Molecular Weight
227.307
Canonical SMILES
C(Oc1ccc2ccccc2c1)C1CCNC1
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InChI
InChI=1S/C15H17NO/c1-2-4-14-9-15(6-5-13(14)3-1)17-11-12-7-8-16-10-12/h1-6,9,12,16H,7-8,10-11H2
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InChIKey
FXQBHPKGRGPIKE-UHFFFAOYSA-N
Physicochemical Property
logP
2.8281
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
21.26
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: 44592197
ChEMBL ID
CHEMBL451460
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: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 5500 nM
   TI
   LI
   LO
   TS
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 = 1000 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 = 1400 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 = 25 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (+/-)-3-((naphthalen-2-yloxy)methyl)pyrrolidine )
Drug Name (+/-)-3-((naphthalen-2-yloxy)methyl)pyrrolidine
Target(s)
Dopamine transporter (DAT)
Inhibitor
Serotonin transporter (SERT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor