General Information of the Compound
Compound ID
CP0559785
Compound Name
4-(6-Amino-2-phenethylamino-purin-9-yl)-cyclopentane-1,2,3-triol
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Structure
Formula
C18H22N6O3
Molecular Weight
370.413
Canonical SMILES
Nc1nc(NCCc2ccccc2)nc2n(cnc12)C1CC(O)C(O)C1O
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InChI
InChI=1S/C18H22N6O3/c19-16-13-17(24(9-21-13)11-8-12(25)15(27)14(11)26)23-18(22-16)20-7-6-10-4-2-1-3-5-10/h1-5,9,11-12,14-15,25-27H,6-8H2,(H3,19,20,22,23)
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InChIKey
OZCCPYHYSIPRDM-UHFFFAOYSA-N
Physicochemical Property
logP
0.0906
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
142.34
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
Complexity
27

"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: 22053328
ChEMBL ID
CHEMBL278932
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 = 59200 nM
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   LI
   LO
   TS