General Information of the Compound
Compound ID
CP0378803
Compound Name
8-(1-(2-chloro-5-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
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Structure
Formula
C21H22ClFN6O2
Molecular Weight
444.898
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(Cc2cc(F)ccc2Cl)c1
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InChI
InChI=1S/C21H22ClFN6O2/c1-3-7-28-19-17(20(30)29(8-4-2)21(28)31)25-18(26-19)14-10-24-27(12-14)11-13-9-15(23)5-6-16(13)22/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,26)
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InChIKey
WDUVTIAQCMXHFJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4106
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
90.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 11662264
SID: 16765931
ChEMBL ID
CHEMBL208143
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)  1
1
Ki = 4800 nM
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