General Information of the Compound
Compound ID
CP0434369
Compound Name
1-(2-methoxyethyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
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Structure
Formula
C17H18N2O3S
Molecular Weight
330.409
Canonical SMILES
COCCn1c2sccc2c(=O)n(CCc2ccccc2)c1=O
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InChI
InChI=1S/C17H18N2O3S/c1-22-11-10-19-16-14(8-12-23-16)15(20)18(17(19)21)9-7-13-5-3-2-4-6-13/h2-6,8,12H,7,9-11H2,1H3
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InChIKey
AZUJPLYROIGROJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.1138
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
53.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 155512463
ChEMBL ID
CHEMBL4437132
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
IC50 = 4700 nM
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