General Information of the Compound
Compound ID
CP0047372
Compound Name
1-(3,4-Dichloro-phenyl)-3-(2-furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-urea
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Structure
Formula
C18H12Cl2N8O2
Molecular Weight
443.254
Canonical SMILES
Cn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(nc21)-c1ccco1
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InChI
InChI=1S/C18H12Cl2N8O2/c1-27-8-10-14(25-27)23-17(24-18(29)21-9-4-5-11(19)12(20)7-9)28-16(10)22-15(26-28)13-3-2-6-30-13/h2-8H,1H3,(H2,21,23,24,25,29)
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InChIKey
WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2218
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
115.17
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
30

"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: 9955052
SID: 14930644
ChEMBL ID
CHEMBL349019
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 = 392 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 143 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 116 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
IC50 = 26 nM
   TI
   LI
   LO
   TS
2
Ki = 3388.44 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.396 nM
2 Ki = 3.4 nM