General Information of the Compound
Compound ID
CP0482132
Compound Name
N-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2-phenylbutanamide
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Structure
Formula
C22H22N8O2
Molecular Weight
430.472
Canonical SMILES
CCC(C(=O)NC1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c12)c1ccccc1
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InChI
InChI=1S/C22H22N8O2/c1-3-14(13-7-5-4-6-8-13)22(32)27-15-9-16(31)28-20-17(15)12(2)29-30(20)21-18-19(24-10-23-18)25-11-26-21/h4-8,10-11,14-15H,3,9H2,1-2H3,(H,27,32)(H,28,31)(H,23,24,25,26)
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InChIKey
JHVBTXMRMLZZNB-UHFFFAOYSA-N
Physicochemical Property
logP
2.54032
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
130.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 137644264
ChEMBL ID
CHEMBL4090669
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: PT03123, G-protein coupled receptor 39
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 5 nM
   TI
   LI
   LO
   TS
2
EC50 = 79 nM
   TI
   LI
   LO
   TS