General Information of the Compound
Compound ID
CP0448116
Compound Name
6-[4-(2-methoxyphenyl)piperazin-1-yl]-9-phenyl-7H-purin-8-one
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Structure
Formula
C22H22N6O2
Molecular Weight
402.458
Canonical SMILES
COc1ccccc1N1CCN(CC1)c1ncnc2n(-c3ccccc3)c(=O)[nH]c12
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InChI
InChI=1S/C22H22N6O2/c1-30-18-10-6-5-9-17(18)26-11-13-27(14-12-26)20-19-21(24-15-23-20)28(22(29)25-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,25,29)
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InChIKey
SIIFXVJNDOYOQD-UHFFFAOYSA-N
Physicochemical Property
logP
2.444
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
79.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 127029936
ChEMBL ID
CHEMBL3780054
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 = 53 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 = 630 nM
   TI
   LI
   LO
   TS