General Information of the Compound
Compound ID
CP0405161
Compound Name
7-(4-Benzyloxy-benzyl)-2-furan-2-yl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine
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Structure
Formula
C24H19N7O2
Molecular Weight
437.463
Canonical SMILES
Nc1nc2n(Cc3ccc(OCc4ccccc4)cc3)ncc2c2nc(nn12)-c1ccco1
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InChI
InChI=1S/C24H19N7O2/c25-24-28-22-19(23-27-21(29-31(23)24)20-7-4-12-32-20)13-26-30(22)14-16-8-10-18(11-9-16)33-15-17-5-2-1-3-6-17/h1-13H,14-15H2,(H2,25,28)
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InChIKey
ALPXBFYOHXHXPE-UHFFFAOYSA-N
Physicochemical Property
logP
3.9435
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
109.29
Hydrogen Bond Donor Count
1
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: 10812872
SID: 15852976
ChEMBL ID
CHEMBL66811
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS