General Information of the Compound
Compound ID
CP0220980
Compound Name
1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxy-phenyl)-urea
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Structure
Formula
C22H22N8O3
Molecular Weight
446.471
Canonical SMILES
CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
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InChI
InChI=1S/C22H22N8O3/c1-3-4-11-29-13-16-18(27-29)25-21(26-22(31)23-14-7-9-15(32-2)10-8-14)30-20(16)24-19(28-30)17-6-5-12-33-17/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26,27,31)
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InChIKey
XMCVJFCDPDUAPT-UHFFFAOYSA-N
Physicochemical Property
logP
4.1867
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
124.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
33

"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: 10623248
SID: 15653719
ChEMBL ID
CHEMBL330286
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 = 296 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 = 80 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 80 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
Ki = 303 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 303 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)  3
1
IC50 = 4.1 nM
   TI
   LI
   LO
   TS
2
Ki = 0.32 nM
   TI
   LI
   LO
   TS
3
Ki = 323.59 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.32 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.3199 nM
2 Ki = 0.32 nM