General Information of the Compound
Compound ID
CP0528033
Compound Name
3-cyano-N-(3-(3-ethoxypropyl)-6-(morpholine-4-carbonyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzamide
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Structure
Formula
C24H26N6O4
Molecular Weight
462.51
Canonical SMILES
CCOCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCOCC1
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InChI
InChI=1S/C24H26N6O4/c1-2-33-10-4-7-30-21-20(14-19(16-26-21)23(32)29-8-11-34-12-9-29)27-24(30)28-22(31)18-6-3-5-17(13-18)15-25/h3,5-6,13-14,16H,2,4,7-12H2,1H3,(H,27,28,31)
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InChIKey
LQJFKLJGPDAIQW-UHFFFAOYSA-N
Physicochemical Property
logP
2.45428
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
122.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 52948170
ChEMBL ID
CHEMBL1271434
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 = 1100 nM
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