General Information of the Compound
Compound ID
CP0434860
Compound Name
4-[4-(2-methoxypyridin-3-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
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Structure
Formula
C21H21N7O
Molecular Weight
387.447
Canonical SMILES
COc1ncccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
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InChI
InChI=1S/C21H21N7O/c1-29-21-18(8-5-9-22-21)26-10-12-27(13-11-26)19-17-14-25-28(20(17)24-15-23-19)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
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InChIKey
WTNWZIWDNZGDTJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.5457
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
72.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 127034091
ChEMBL ID
CHEMBL3780764
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: PT04657, Solute carrier family 2, facilitated glucose transporter member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
Protein ID: PT06319, Solute carrier family 2, facilitated glucose transporter member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1360 nM
   TI
   LI
   LO
   TS
Protein ID: PT06387, Solute carrier family 2, facilitated glucose transporter member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
IC50 = 680 nM
   TI
   LI
   LO
   TS