General Information of the Compound
Compound ID
CP0535810
Compound Name
3-cyano-N-(6-(piperidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzamide
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Structure
Formula
C26H23N7O2
Molecular Weight
465.517
Canonical SMILES
O=C(Nc1nc2cc(cnc2n1Cc1cccnc1)C(=O)N1CCCCC1)c1cccc(c1)C#N
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InChI
InChI=1S/C26H23N7O2/c27-14-18-6-4-8-20(12-18)24(34)31-26-30-22-13-21(25(35)32-10-2-1-3-11-32)16-29-23(22)33(26)17-19-7-5-9-28-15-19/h4-9,12-13,15-16H,1-3,10-11,17H2,(H,30,31,34)
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InChIKey
DWCIPBPCGAQDTB-UHFFFAOYSA-N
Physicochemical Property
logP
3.62468
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
116.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 52943294
ChEMBL ID
CHEMBL1271224
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 = 233 nM
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