General Information of the Compound
Compound ID
CP0048716
Compound Name
N-[2-[[2-phenyl-6-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
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Synonyms
AC1NSJVQ
BDBM50268107
CHEMBL485862
GTPL450
GTPL454
L000728
MIUCZFWBCFZKEU-UHFFFAOYSA-N
N-(2-{2-phenyl-6-[4-(3-phenylpropyl)-piperazine-1-carbonyl]-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino}ethyl)acetamide
N-[2-[[2-phenyl-6-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
N-[2-[[2-phenyl-6-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-pyrrolo[3,2-e]pyrimidin-4-yl]amino]ethyl]acetamide
OSIP-339391
OSIP339391
SCHEMBL2550652
UCS15A
[3H]OSIP339391
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Structure
Formula
C30H35N7O2
Molecular Weight
525.657
Canonical SMILES
CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N1CCN(CCCc2ccccc2)CC1)-c1ccccc1
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InChI
InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)
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InChIKey
MIUCZFWBCFZKEU-UHFFFAOYSA-N
Physicochemical Property
logP
3.5635
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
106.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 5311041
SID: 15192587
ChEMBL ID
CHEMBL485862
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 = 0.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.4 nM
2 Ki = 0.41 nM
3 Ki = 0.5 nM
Clinical Information about the Compound
Drug 1 ( [3H]OSIP339391 )
Drug Name [3H]OSIP339391
Target(s)
Adenosine A3 receptor (ADORA3)
 Target Info 
Inhibitor
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor
Adenosine A2b receptor (ADORA2B)
 Target Info 
Antagonist