General Information of the Compound
Compound ID
CP0475504
Compound Name
3-cyano-N-(3-(3-hydroxypropyl)-6-(piperidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzamide
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Structure
Formula
C23H24N6O3
Molecular Weight
432.484
Canonical SMILES
OCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
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InChI
InChI=1S/C23H24N6O3/c24-14-16-6-4-7-17(12-16)21(31)27-23-26-19-13-18(22(32)28-8-2-1-3-9-28)15-25-20(19)29(23)10-5-11-30/h4,6-7,12-13,15,30H,1-3,5,8-11H2,(H,26,27,31)
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InChIKey
ZVHIVGFNGBBJMU-UHFFFAOYSA-N
Physicochemical Property
logP
2.56378
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
124.14
Hydrogen Bond Donor Count
2
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: 52942091
ChEMBL ID
CHEMBL1271015
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 = 51 nM
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