General Information of the Compound
Compound ID
CP0462074
Compound Name
N-[4,6-bis(3,4-dimethoxyphenyl)pyridin-2-yl]acetamide
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Structure
Formula
C23H24N2O5
Molecular Weight
408.454
Canonical SMILES
COc1ccc(cc1OC)-c1cc(NC(C)=O)nc(c1)-c1ccc(OC)c(OC)c1
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InChI
InChI=1S/C23H24N2O5/c1-14(26)24-23-13-17(15-6-8-19(27-2)21(11-15)29-4)10-18(25-23)16-7-9-20(28-3)22(12-16)30-5/h6-13H,1-5H3,(H,24,25,26)
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InChIKey
OFIYEANYIUONIO-UHFFFAOYSA-N
Physicochemical Property
logP
4.4084
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
78.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 137655541
ChEMBL ID
CHEMBL4096414
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 = 7.9 nM
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