General Information of the Compound
Compound ID
CP0377686
Compound Name
8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione
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Synonyms
1092351-10-4
8-{4-[4-(4-chlorophenyl)piperazine-1-sulfonyl]phenyl}-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
AKOS024457472
BDBM50268232
CHEMBL483688
CTK8G2646
GTPL3284
GTPL5728
MolPort-023-276-690
OVHCTHHFOHMNFV-UHFFFAOYSA-N
PSB 603
PSB-603
PSB-603, &gt
PSB603
SCHEMBL17387706
ZINC49872110
[3H]PSB603
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Structure
Formula
C24H25ClN6O4S
Molecular Weight
529.022
Canonical SMILES
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
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InChI
InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
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InChIKey
OVHCTHHFOHMNFV-UHFFFAOYSA-N
Physicochemical Property
logP
2.6542
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
124.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 44185871
SID: 85181274
ChEMBL ID
CHEMBL483688
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  6
1
IC50 = 0.534 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.739 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 18.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Kd = 0.403 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Kd = 0.652 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
Ki = 0.553 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000001 Jurkat
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1.13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04823, Adenosine receptor A2b
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Kd = 0.351 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PSB603 )
Drug Name PSB603
Target(s)
Adenosine A2b receptor (ADORA2B)
 Target Info 
Antagonist
Adenosine A1 receptor (ADORA1)
 Target Info 
Antagonist
Adenosine A3 receptor (ADORA3)
 Target Info 
Antagonist