General Information of the Compound
Compound ID
CP0498025
Compound Name
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(1-phenylethyl)pyrazolo[3,4-d]pyrimidine
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Structure
Formula
C24H26N6O
Molecular Weight
414.513
Canonical SMILES
COc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)C(C)c1ccccc1
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InChI
InChI=1S/C24H26N6O/c1-18(19-8-4-3-5-9-19)30-24-20(16-27-30)23(25-17-26-24)29-14-12-28(13-15-29)21-10-6-7-11-22(21)31-2/h3-11,16-18H,12-15H2,1-2H3
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InChIKey
YXCLYEYNTSZAEF-UHFFFAOYSA-N
Physicochemical Property
logP
3.7708
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
59.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 127031065
ChEMBL ID
CHEMBL3780729
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 = 410 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 = 2100 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 = 950 nM
   TI
   LI
   LO
   TS