General Information of the Compound
Compound ID
CP0491019
Compound Name
6-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
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Structure
Formula
C26H26N4O4
Molecular Weight
458.518
Canonical SMILES
CCCn1c2cc([nH]c2c(=O)[nH]c1=O)-c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
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InChI
InChI=1S/C26H26N4O4/c1-2-12-30-22-14-21(27-24(22)25(32)28-26(30)33)18-7-9-20(10-8-18)34-16-23(31)29-13-11-17-5-3-4-6-19(17)15-29/h3-10,14,27H,2,11-13,15-16H2,1H3,(H,28,32,33)
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InChIKey
QFLDWTGVWDWBOE-UHFFFAOYSA-N
Physicochemical Property
logP
3.0586
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
100.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 46837703
SID: 99220968
ChEMBL ID
CHEMBL1169972
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 79.43 nM
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