General Information of the Compound
Compound ID
CP0546060
Compound Name
2-amino-4-phenyl-7-(3-pyrrolidin-1-ylpropoxy)indeno[1,2-d]pyrimidin-5-one
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Structure
Formula
C24H24N4O2
Molecular Weight
400.482
Canonical SMILES
Nc1nc2-c3ccc(OCCCN4CCCC4)cc3C(=O)c2c(n1)-c1ccccc1
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InChI
InChI=1S/C24H24N4O2/c25-24-26-21(16-7-2-1-3-8-16)20-22(27-24)18-10-9-17(15-19(18)23(20)29)30-14-6-13-28-11-4-5-12-28/h1-3,7-10,15H,4-6,11-14H2,(H2,25,26,27)
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InChIKey
SWTVGVLYEISYND-UHFFFAOYSA-N
Physicochemical Property
logP
3.8019
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
81.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 166627333
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 = 129 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 104 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 180 nM
   TI
   LI
   LO
   TS
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 = 846 nM
   TI
   LI
   LO
   TS
Protein ID: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 31 nM
   TI
   LI
   LO
   TS