General Information of the Compound
Compound ID
CP0470532
Compound Name
N-[2,6-bis(4-acetylphenyl)pyrimidin-4-yl]propanamide
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Structure
Formula
C23H21N3O3
Molecular Weight
387.439
Canonical SMILES
CCC(=O)Nc1cc(nc(n1)-c1ccc(cc1)C(C)=O)-c1ccc(cc1)C(C)=O
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InChI
InChI=1S/C23H21N3O3/c1-4-22(29)25-21-13-20(18-9-5-16(6-10-18)14(2)27)24-23(26-21)19-11-7-17(8-12-19)15(3)28/h5-13H,4H2,1-3H3,(H,24,25,26,29)
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InChIKey
ZJHQIRJETMZORC-UHFFFAOYSA-N
Physicochemical Property
logP
4.5643
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
89.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 50940971
SID: 115946745
ChEMBL ID
CHEMBL1650362
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 = 43.9 nM
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