General Information of the Compound
Compound ID
CP0404683
Compound Name
4-methoxy-3-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]benzamide
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Structure
Formula
C23H23N7O2
Molecular Weight
429.484
Canonical SMILES
COc1ccc(cc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C(N)=O
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InChI
InChI=1S/C23H23N7O2/c1-32-20-8-7-16(21(24)31)13-19(20)28-9-11-29(12-10-28)22-18-14-27-30(23(18)26-15-25-22)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H2,24,31)
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InChIKey
FDPVPDHJOTXXCZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.2496
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
102.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 72550310
ChEMBL ID
CHEMBL3781331
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 = 5 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 = 100 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 = 37 nM
   TI
   LI
   LO
   TS