General Information of the Compound
Compound ID
CP0923029
Compound Name
2-(4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl)phenol
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Structure
Formula
C21H20N6O
Molecular Weight
372.432
Canonical SMILES
Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
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InChI
InChI=1S/C21H20N6O/c28-19-9-5-4-8-18(19)25-10-12-26(13-11-25)20-17-14-24-27(21(17)23-15-22-20)16-6-2-1-3-7-16/h1-9,14-15,28H,10-13H2
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InChIKey
UQYWHYXGIIUVRF-UHFFFAOYSA-N
Physicochemical Property
logP
2.8477
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
70.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 72549874
ChEMBL ID
CHEMBL3781149
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 = 7 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 = 60 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 = 60 nM
   TI
   LI
   LO
   TS