General Information of the Compound
Compound ID
CP0432044
Compound Name
N-[6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidin-4-yl]cyclopentanecarboxamide
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Structure
Formula
C23H21N3O3
Molecular Weight
387.439
Canonical SMILES
O=C(Nc1cc(nc(n1)-c1ccccc1)-c1ccc2OCOc2c1)C1CCCC1
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InChI
InChI=1S/C23H21N3O3/c27-23(16-8-4-5-9-16)26-21-13-18(17-10-11-19-20(12-17)29-14-28-19)24-22(25-21)15-6-2-1-3-7-15/h1-3,6-7,10-13,16H,4-5,8-9,14H2,(H,24,25,26,27)
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InChIKey
HAYHNFCAHWXBMY-UHFFFAOYSA-N
Physicochemical Property
logP
4.668
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
73.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 44451524
ChEMBL ID
CHEMBL259392
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 = 17.3 nM
   TI
   LI
   LO
   TS
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 = 339 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 186 nM
   TI
   LI
   LO
   TS