General Information of the Compound
Compound ID
CP0446931
Compound Name
N,N-diethyl-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyridine-3-carboxamide
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Structure
Formula
C18H21N5O2
Molecular Weight
339.399
Canonical SMILES
CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
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InChI
InChI=1S/C18H21N5O2/c1-4-23(5-2)18(24)16-14-9-10-15(20-17(14)22(3)21-16)25-12-13-8-6-7-11-19-13/h6-11H,4-5,12H2,1-3H3
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InChIKey
PYGURBRUNSVSMZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.4243
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
73.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 76328955
ChEMBL ID
CHEMBL3122224
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: PT01994, Metabotropic glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5870 nM
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Protein ID: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5.67 nM
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Protein ID: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000524 HEK293-FT Homo sapiens (Human)  1
1
Ki = 4.85 nM
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   LI
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