General Information of the Compound
Compound ID
CP0404151
Compound Name
(2-Amino-ethyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxymethyl ester
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Structure
Formula
C21H28N6O5
Molecular Weight
444.492
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCOC(=O)NCCN)cc1
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InChI
InChI=1S/C21H28N6O5/c1-3-11-26-18-16(19(28)27(12-4-2)21(26)30)24-17(25-18)14-5-7-15(8-6-14)31-13-32-20(29)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,29)(H,24,25)
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InChIKey
YXVMLIXURJOKDG-UHFFFAOYSA-N
Physicochemical Property
logP
1.3945
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
146.26
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
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: 44311416
ChEMBL ID
CHEMBL311164
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 = 108 nM
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