General Information of the Compound
Compound ID
CP0439200
Compound Name
(R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide
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Synonyms
(R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide
CHEMBL565639
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Structure
Formula
C18H22N2O
Molecular Weight
282.387
Canonical SMILES
CC(C)N([C@@H]1CCNC1)C(=O)c1ccc2ccccc2c1
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InChI
InChI=1S/C18H22N2O/c1-13(2)20(17-9-10-19-12-17)18(21)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13,17,19H,9-10,12H2,1-2H3/t17-/m1/s1
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InChIKey
ZQHFQDYTXXQENI-QGZVFWFLSA-N
Physicochemical Property
logP
3.0523
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 45487774
ChEMBL ID
CHEMBL565639
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 > 14000 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 = 7500 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 = 15 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide )
Drug Name (R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide
Target(s)
Serotonin transporter (SERT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor