General Information of the Compound
Compound ID
CP0498475
Compound Name
N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-N'-[2-(tert-butylamino)-2-oxoethyl]-N'-methylbutanediamide
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Structure
Formula
C29H35N5O5
Molecular Weight
533.629
Canonical SMILES
COc1ccc(cc1)-c1cc(NC(=O)CCC(=O)N(C)CC(=O)NC(C)(C)C)nc(n1)-c1ccc(OC)cc1
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InChI
InChI=1S/C29H35N5O5/c1-29(2,3)33-26(36)18-34(4)27(37)16-15-25(35)31-24-17-23(19-7-11-21(38-5)12-8-19)30-28(32-24)20-9-13-22(39-6)14-10-20/h7-14,17H,15-16,18H2,1-6H3,(H,33,36)(H,30,31,32,35)
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InChIKey
WBQNIFUERZUTDP-UHFFFAOYSA-N
Physicochemical Property
logP
3.9196
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
122.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 166632557
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)  2
1
Ki = 4600 nM
   TI
   LI
   LO
   TS
2
Ki = 15800 nM
   TI
   LI
   LO
   TS