General Information of the Compound
Compound ID
CP0042332
Compound Name
1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione
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Synonyms
1,3-diethyl-8-phenylxanthine
1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione
1,3-Diethyl-8-phenylxanthine
1,3-Dithyl-8-phenylxanthine
1,3-diethyl-8-phenyl-7H-purine-2,6-dione
1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl-
2KCV39GKGL
75922-48-4
8-Phenyl-1,3-diethylxanthine
AC1L1B8H
AC1Q312F
AC1Q6LCB
AKOS027378654
BDBM81971
CAS_1328
CHEMBL11348
CTK5E2202
DEPX
DPX
GTPL445
Lopac-A-003
Lopac0_000125
NSC_1328
PDSP1_000323
PDSP1_000326
PDSP1_000991
PDSP2_000321
PDSP2_000324
PDSP2_000975
SCHEMBL1321894
UNII-2KCV39GKGL
ZINC9229229
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Structure
Formula
C15H16N4O2
Molecular Weight
284.319
Canonical SMILES
CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
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InChI
InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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InChIKey
LVSWNSHUTPWCNF-UHFFFAOYSA-N
CAS
75922-48-4
Physicochemical Property
logP
1.5931
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
72.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 1328
SID: 15046949
ChEMBL ID
CHEMBL11348
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 62 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( DEPX )
Drug Name DEPX
Target(s)
Adenosine A2b receptor (ADORA2B)
 Target Info 
Antagonist
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor