General Information of the Compound
Compound ID
CP0374425
Compound Name
9-Phenethyladenine
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Synonyms
6-Amino-9-phenethyl-9H-purine
7051-86-7
9-(2-phenylethyl)adenine
9-Phenethyladenine
9-Phenylethyl-9H-adenine
9-phenethylpurin-6-amine
AC1L7EWL
AKOS012923591
BDBM50257097
CCG-51741
CHEMBL445696
DTXSID10309298
HMS1439I12
HMS2852H03
IDI1_014391
MCULE-7488166280
MLS001181918
Maybridge3_003004
MolPort-002-902-800
NSC-211638
NSC211638
SCHEMBL1230786
SMR000567667
ZINC158322
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Structure
Formula
C13H13N5
Molecular Weight
239.282
Canonical SMILES
Nc1ncnc2n(CCc3ccccc3)cnc12
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InChI
InChI=1S/C13H13N5/c14-12-11-13(16-8-15-12)18(9-17-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,15,16)
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InChIKey
MALQBKDZBRRFOM-UHFFFAOYSA-N
CAS
7051-86-7
Physicochemical Property
logP
1.6512
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
69.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 309375
SID: 16227657
ChEMBL ID
CHEMBL445696
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 9600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 9-Phenylethyl-9H-adenine )
Drug Name 9-Phenylethyl-9H-adenine
Target(s)
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor