General Information of the Compound
Compound ID
CP0513493
Compound Name
N-[4,6-bis(2-methoxyphenyl)pyridin-2-yl]acetamide
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Structure
Formula
C21H20N2O3
Molecular Weight
348.402
Canonical SMILES
COc1ccccc1-c1cc(NC(C)=O)nc(c1)-c1ccccc1OC
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InChI
InChI=1S/C21H20N2O3/c1-14(24)22-21-13-15(16-8-4-6-10-19(16)25-2)12-18(23-21)17-9-5-7-11-20(17)26-3/h4-13H,1-3H3,(H,22,23,24)
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InChIKey
YHGNKVADFQZJPK-UHFFFAOYSA-N
Physicochemical Property
logP
4.3912
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
60.45
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 137651519
ChEMBL ID
CHEMBL4079152
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 781 nM
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