General Information of the Compound
Compound ID
CP0388036
Compound Name
N-[4-(dimethylamino)phenyl]-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
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Structure
Formula
C27H32N6O5
Molecular Weight
520.59
Canonical SMILES
CCn1c(=O)n(CCCOC)c2nc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)N(C)C)cc1
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InChI
InChI=1S/C27H32N6O5/c1-5-32-26(35)23-25(33(27(32)36)15-6-16-37-4)30-24(29-23)18-7-13-21(14-8-18)38-17-22(34)28-19-9-11-20(12-10-19)31(2)3/h7-14H,5-6,15-17H2,1-4H3,(H,28,34)(H,29,30)
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InChIKey
KQMNNGBXJHFJAC-UHFFFAOYSA-N
Physicochemical Property
logP
2.6932
Rotatable Bonds
11
Heavy Atom Count
38
Polar Areas
123.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
38

"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: 45273118
ChEMBL ID
CHEMBL563259
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 1778.28 nM
   TI
   LI
   LO
   TS
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 = 173.78 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 208.93 nM
   TI
   LI
   LO
   TS