General Information of the Compound
Compound ID
CP0373434
Compound Name
N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-ethylpyrazol-1-yl]acetamide
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Structure
Formula
C24H28ClN7O3
Molecular Weight
497.987
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(CC)n(CC(=O)Nc2ccc(Cl)cc2)n1
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InChI
InChI=1S/C24H28ClN7O3/c1-4-11-30-22-20(23(34)31(12-5-2)24(30)35)27-21(28-22)18-13-17(6-3)32(29-18)14-19(33)26-16-9-7-15(25)8-10-16/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,26,33)(H,27,28)
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InChIKey
XXXANYFKSJKWQV-UHFFFAOYSA-N
Physicochemical Property
logP
3.4243
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
119.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 135874423
SID: 50081717
ChEMBL ID
CHEMBL409685
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 > 1000 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 > 1000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 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