General Information of the Compound
Compound ID
CP0845871
Compound Name
6-methoxy-2-methyl-3-((R)-3-methyl-1-((R)-pyrrolidin-3-yl)butoxy)pyridine
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Structure
Formula
C16H26N2O2
Molecular Weight
278.396
Canonical SMILES
COc1ccc(O[C@H](CC(C)C)[C@@H]2CCNC2)c(C)n1
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InChI
InChI=1S/C16H26N2O2/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3/h5-6,11,13,15,17H,7-10H2,1-4H3/t13-,15-/m1/s1
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InChIKey
SNNRWIBSGBMYRF-UKRRQHHQSA-N
Physicochemical Property
logP
2.80162
Rotatable Bonds
6
Heavy Atom Count
20
Polar Areas
43.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 73347369
ChEMBL ID
CHEMBL2386166
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
Ki > 890 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
Ki = 177 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
Ki = 0.75 nM
   TI
   LI
   LO
   TS