General Information of the Compound
Compound ID
CP0431464
Compound Name
US9085531, 6-methoxy-pyridin-3-yl
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Structure
Formula
C16H18N2O
Molecular Weight
254.333
Canonical SMILES
COc1ccc(cn1)C1CN(C)Cc2ccccc12
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InChI
InChI=1S/C16H18N2O/c1-18-10-13-5-3-4-6-14(13)15(11-18)12-7-8-16(19-2)17-9-12/h3-9,15H,10-11H2,1-2H3
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InChIKey
XNBOTHGRHLGURP-UHFFFAOYSA-N
Physicochemical Property
logP
2.6675
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
25.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 118796717
ChEMBL ID
CHEMBL3663910
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
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 2787 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 1375 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 470 nM
   TI
   LI
   LO
   TS