General Information of the Compound
Compound ID
CP0372517
Compound Name
N-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
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Structure
Formula
C28H32N6O5
Molecular Weight
532.601
Canonical SMILES
CCn1c(=O)n(CCCOC)c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NN2CCc3ccccc3C2)cc1
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InChI
InChI=1S/C28H32N6O5/c1-3-33-27(36)24-26(34(28(33)37)14-6-16-38-2)30-25(29-24)20-9-11-22(12-10-20)39-18-23(35)31-32-15-13-19-7-4-5-8-21(19)17-32/h4-5,7-12H,3,6,13-18H2,1-2H3,(H,29,30)(H,31,35)
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InChIKey
OWZKUWVVPFHDPB-UHFFFAOYSA-N
Physicochemical Property
logP
2.078
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
123.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
39

"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: 45268873
ChEMBL ID
CHEMBL565192
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 = 229.09 nM
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   LI
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   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 = 48.98 nM
   TI
   LI
   LO
   TS