General Information of the Compound
Compound ID
CP0250678
Compound Name
1-(2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
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Structure
Formula
C27H24N8O3
Molecular Weight
508.542
Canonical SMILES
COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(nn23)-c2ccco2)cc1
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InChI
InChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)28-27(36)31-26-30-23-21(25-29-24(33-35(25)26)22-10-6-16-38-22)17-34(32-23)15-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,28,30,31,32,36)
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InChIKey
OLJJUIWQSVLKJD-UHFFFAOYSA-N
Physicochemical Property
logP
5.0194
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
124.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
38

"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: 10505816
SID: 15530818
ChEMBL ID
CHEMBL139182
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 = 251 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 = 101 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1015 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 = 802 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 = 19.81 nM
   TI
   LI
   LO
   TS
2
Ki = 40 nM
   TI
   LI
   LO
   TS
3
Ki = 39810.72 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 19.81 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 40 nM