General Information of the Compound
Compound ID
CP0873394
Compound Name
4-(4-(2-methoxyphenyl)piperazin-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
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Structure
Formula
C22H22N6O
Molecular Weight
386.459
Canonical SMILES
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
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InChI
InChI=1S/C22H22N6O/c1-29-20-10-6-5-9-19(20)26-11-13-27(14-12-26)21-18-15-25-28(22(18)24-16-23-21)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3
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InChIKey
JFBXEXDZHRGQKW-UHFFFAOYSA-N
Physicochemical Property
logP
3.1507
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
59.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 1977736
ChEMBL ID
CHEMBL3781157
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 = 25 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 > 10000 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 = 250 nM
   TI
   LI
   LO
   TS