General Information of the Compound
Compound ID
CP0400423
Compound Name
N-[6-(3-fluorophenyl)-5-pyridin-4-ylpyridin-2-yl]cyclopropanecarboxamide
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Structure
Formula
C20H16FN3O
Molecular Weight
333.366
Canonical SMILES
Fc1cccc(c1)-c1nc(NC(=O)C2CC2)ccc1-c1ccncc1
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InChI
InChI=1S/C20H16FN3O/c21-16-3-1-2-15(12-16)19-17(13-8-10-22-11-9-13)6-7-18(23-19)24-20(25)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,23,24,25)
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InChIKey
XTKWYENKGIRGAI-UHFFFAOYSA-N
Physicochemical Property
logP
4.2982
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 46880475
ChEMBL ID
CHEMBL1076587
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 = 14 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 715 nM
   TI
   LI
   LO
   TS