General Information of the Compound
Compound ID
CP0247766
Compound Name
3-Propyl-3,7-dihydro-purine-2,6-dione
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Synonyms
3,7-Dihydro-3-propyl-1H-purine-2,6-dione
3-Propyl-3,7-dihydro-purine-2,6-dione
3-Propylxanthine
3-n-Propylxanthine
3-propyl-3,7-dihydro-1H-purine-2,6-dione
3-propyl-7H-purine-2,6-dione
D-4028
Enprofilina
Enprofilina [INN-Spanish]
Enprofylline
Enprofylline (USAN/INN)
Enprofylline [USAN:INN]
Enprofyllinum
Enprofyllinum [INN-Latin]
Nilyph
Oxeze
P 5679
PMID28870136-Compound-47
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Structure
Formula
C8H10N4O2
Molecular Weight
194.194
Canonical SMILES
CCCn1c2nc[nH]c2c(=O)[nH]c1=O
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InChI
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
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InChIKey
SIQPXVQCUCHWDI-UHFFFAOYSA-N
CAS
41078-02-8
Physicochemical Property
logP
-0.1771
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
83.54
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
14

"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: 1676
SID: 15219898
ChEMBL ID
CHEMBL279898
DrugBank ID
DB00824
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 42000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 44000 nM
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 81300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 32000 nM
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 4700 nM
   TI
   LI
   LO
   TS
2
Ki = 4730 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6400 nM
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 92600 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 2059.6 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Enprofylline )
Drug Name Enprofylline
Indication
Asthma
Approved
Target(s)
Phosphodiesterase 4A (PDE4A)
Inhibitor
Drug 2 ( PMID28870136-Compound-47 )
Drug Name PMID28870136-Compound-47
Company ST. JUDE CHILDREN'S RESEARCH HOSPITAL, INC
Target(s)
Ecto-5'-nucleotidase (CD73)
Inhibitor