General Information of the Compound
Compound ID
CP0533395
Compound Name
2-(3-cyanobenzamido)-N,N-diethyl-3-(3-methoxypropyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
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Structure
Formula
C23H26N6O3
Molecular Weight
434.5
Canonical SMILES
CCN(CC)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
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InChI
InChI=1S/C23H26N6O3/c1-4-28(5-2)22(31)18-13-19-20(25-15-18)29(10-7-11-32-3)23(26-19)27-21(30)17-9-6-8-16(12-17)14-24/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3,(H,26,27,30)
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InChIKey
PBQKZMKKBVIHOG-UHFFFAOYSA-N
Physicochemical Property
logP
3.07378
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
113.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 52940945
ChEMBL ID
CHEMBL1270708
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 16 nM
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