General Information of the Compound
Compound ID
CP0099922
Compound Name
N-[5-(3-fluoropyridin-4-yl)-6-pyridin-3-ylpyrazin-2-yl]cyclopropanecarboxamide
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Structure
Formula
C18H14FN5O
Molecular Weight
335.342
Canonical SMILES
Fc1cnccc1-c1ncc(NC(=O)C2CC2)nc1-c1cccnc1
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InChI
InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)
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InChIKey
XUYURJQIMYCWBB-UHFFFAOYSA-N
CAS
925676-48-8
Physicochemical Property
logP
3.0882
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
80.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 16071896
SID: 24714437
ChEMBL ID
CHEMBL1672627
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
2
Ki = 24 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 24 nM
Protein ID: PT04823, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 512 nM
   TI
   LI
   LO
   TS