General Information of the Compound
Compound ID
CP0961355
Compound Name
(8-amino-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl)(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)methanone hydrochloride
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Structure
Formula
C29H34ClN5O5
Molecular Weight
568.074
Canonical SMILES
COCCOc1ccc(N2CCN(C(=O)c3cc(N)c4nc(-c5ccc(OC)c(OC)c5)cn4c3)CC2)cc1.Cl
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InChI
InChI=1S/C29H33N5O5.ClH/c1-36-14-15-39-23-7-5-22(6-8-23)32-10-12-33(13-11-32)29(35)21-16-24(30)28-31-25(19-34(28)18-21)20-4-9-26(37-2)27(17-20)38-3;/h4-9,16-19H,10-15,30H2,1-3H3;1H
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InChIKey
XEMUIUSGDPRPEA-UHFFFAOYSA-N
Physicochemical Property
logP
4.0101
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
103.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 145961745
ChEMBL ID
CHEMBL4128009
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 > 10000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
CC50 > 100000 nM
   TI
   LI
   LO
   TS