General Information of the Compound
Compound ID
CP0514427
Compound Name
2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]acetic acid
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Structure
Formula
C21H25N5O6
Molecular Weight
443.46
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCC(O)=O)cc1
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InChI
InChI=1S/C21H25N5O6/c1-3-9-25-19-17(20(30)26(10-4-2)21(25)31)23-18(24-19)13-5-7-14(8-6-13)32-12-15(27)22-11-16(28)29/h5-8H,3-4,9-12H2,1-2H3,(H,22,27)(H,23,24)(H,28,29)
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InChIKey
UJHTWPCTUKHPBY-UHFFFAOYSA-N
Physicochemical Property
logP
0.9529
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
148.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 44342126
ChEMBL ID
CHEMBL114760
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: PT01827, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 58500 nM
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