General Information of the Compound
Compound ID
CP0333181
Compound Name
1-(3-Chloro-phenyl)-3-(2-furan-2-yl-8-phenethyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-urea
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Structure
Formula
C25H19ClN8O2
Molecular Weight
498.934
Canonical SMILES
Clc1cccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(nn23)-c2ccco2)c1
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InChI
InChI=1S/C25H19ClN8O2/c26-17-8-4-9-18(14-17)27-25(35)30-24-29-21-19(15-33(31-21)12-11-16-6-2-1-3-7-16)23-28-22(32-34(23)24)20-10-5-13-36-20/h1-10,13-15H,11-12H2,(H2,27,29,30,31,35)
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InChIKey
PARJXHXDPQTXJY-UHFFFAOYSA-N
Physicochemical Property
logP
5.2741
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
115.17
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 10696675
SID: 15730687
ChEMBL ID
CHEMBL137950
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 = 105 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 110 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 = 90 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)  2
1
Ki = 8 nM
   TI
   LI
   LO
   TS
2
Ki = 7943.28 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 13.28 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7.998 nM
2 Ki = 8 nM