General Information of the Compound
Compound ID
CP0388718
Compound Name
5-hydroxy-1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
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Structure
Formula
C14H13N3O3
Molecular Weight
271.276
Canonical SMILES
Cn1c2cc(-c3ccccc3)n(O)c2c(=O)n(C)c1=O
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InChI
InChI=1S/C14H13N3O3/c1-15-11-8-10(9-6-4-3-5-7-9)17(20)12(11)13(18)16(2)14(15)19/h3-8,20H,1-2H3
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InChIKey
DZKNAAFWUMVTAD-UHFFFAOYSA-N
Physicochemical Property
logP
0.943
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
69.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
20

"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: 15578102
ChEMBL ID
CHEMBL452359
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 = 1660 nM
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