General Information of the Compound
Compound ID
CP0479844
Compound Name
8-[1-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
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Structure
Formula
C26H28F3N7O3
Molecular Weight
543.55
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC2CN(C(=O)C2)c2cccc(c2)C(F)(F)F)c1
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InChI
InChI=1S/C26H28F3N7O3/c1-3-8-34-23-21(24(38)35(9-4-2)25(34)39)31-22(32-23)17-12-30-33(15-17)13-16-10-20(37)36(14-16)19-7-5-6-18(11-19)26(27,28)29/h5-7,11-12,15-16H,3-4,8-10,13-14H2,1-2H3,(H,31,32)
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InChIKey
JIUSOWINZLFYPZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.6417
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
110.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 66893874
ChEMBL ID
CHEMBL4099762
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 6.5 nM
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   LI
   LO
   TS