General Information of the Compound
Compound ID
CP0462075
Compound Name
N-[4,6-bis(3,4,5-trimethoxyphenyl)pyridin-2-yl]acetamide
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Structure
Formula
C25H28N2O7
Molecular Weight
468.506
Canonical SMILES
COc1cc(cc(OC)c1OC)-c1cc(NC(C)=O)nc(c1)-c1cc(OC)c(OC)c(OC)c1
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InChI
InChI=1S/C25H28N2O7/c1-14(28)26-23-13-15(16-9-19(29-2)24(33-6)20(10-16)30-3)8-18(27-23)17-11-21(31-4)25(34-7)22(12-17)32-5/h8-13H,1-7H3,(H,26,27,28)
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InChIKey
HQTDEFGGMGYWFY-UHFFFAOYSA-N
Physicochemical Property
logP
4.4256
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
97.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 137653289
ChEMBL ID
CHEMBL4094007
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 = 116.5 nM
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   LI
   LO
   TS