General Information of the Compound
Compound ID
CP0395529
Compound Name
1-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-2,2-diphenylethanone
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Structure
Formula
C26H24N8O2
Molecular Weight
480.532
Canonical SMILES
Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C26H24N8O2/c27-24-29-25(30-26-28-22(31-34(24)26)20-12-7-17-36-20)33-15-13-32(14-16-33)23(35)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,21H,13-16H2,(H2,27,28,29,30,31)
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InChIKey
JJJCYECCFBECJK-UHFFFAOYSA-N
Physicochemical Property
logP
2.8422
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
118.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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: 51051145
SID: 118045521
ChEMBL ID
CHEMBL1927447
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7470 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 = 92.9 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
IC50 > 100000 nM
   TI
   LI
   LO
   TS