General Information of the Compound
Compound ID
CP0508365
Compound Name
ethyl 2-[3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
    Show/Hide
Structure
Formula
C26H28N6O4
Molecular Weight
488.548
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC#Cc2ccccc2C(=O)OCC)c1
    Show/Hide
InChI
InChI=1S/C26H28N6O4/c1-4-13-31-23-21(24(33)32(14-5-2)26(31)35)28-22(29-23)19-16-27-30(17-19)15-9-11-18-10-7-8-12-20(18)25(34)36-6-3/h7-8,10,12,16-17H,4-6,13-15H2,1-3H3,(H,28,29)
    Show/Hide
InChIKey
YINJRYLEFASZJA-UHFFFAOYSA-N
Physicochemical Property
logP
2.7982
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
116.8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 137640112
ChEMBL ID
CHEMBL4069730
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7.8 nM
   TI
   LI
   LO
   TS