General Information of the Compound
Compound ID
CP0541593
Compound Name
1-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyridine-3-carboxamide
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Structure
Formula
C19H18N6O3
Molecular Weight
378.392
Canonical SMILES
Cc1cc(CNC(=O)c2nn(C)c3nc(OCc4ccccn4)ccc23)on1
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InChI
InChI=1S/C19H18N6O3/c1-12-9-14(28-24-12)10-21-19(26)17-15-6-7-16(22-18(15)25(2)23-17)27-11-13-5-3-4-8-20-13/h3-9H,10-11H2,1-2H3,(H,21,26)
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InChIKey
FAFUGSGKZKRDLM-UHFFFAOYSA-N
Physicochemical Property
logP
2.16872
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
107.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 76318078
ChEMBL ID
CHEMBL3122205
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 > 50000 nM
   TI
   LI
   LO
   TS
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 = 1002 nM
   TI
   LI
   LO
   TS
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 = 899 nM
   TI
   LI
   LO
   TS