General Information of the Compound
Compound ID
CP0487097
Compound Name
2-Benzo[1,3]dioxol-5-yl-N-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-acetamide
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Structure
Formula
C24H27N7O5
Molecular Weight
493.524
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2ccc3OCOc3c2)nn1C
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InChI
InChI=1S/C24H27N7O5/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-12-18(28-29(15)3)25-19(32)11-14-6-7-16-17(10-14)36-13-35-16/h6-7,10,12H,4-5,8-9,11,13H2,1-3H3,(H,26,27)(H,25,28,32)
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InChIKey
IQVGXCPJELEFKC-UHFFFAOYSA-N
Physicochemical Property
logP
2.0167
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
138.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
36

"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: 135522367
SID: 15216729
ChEMBL ID
CHEMBL32591
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 566 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 95 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 18 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS