General Information of the Compound
Compound ID
CP0427296
Compound Name
4-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzamide
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Structure
Formula
C21H22N4O3
Molecular Weight
378.432
Canonical SMILES
COc1ccc(CCNc2cc(nc(OC)n2)-c2ccc(cc2)C(N)=O)cc1
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InChI
InChI=1S/C21H22N4O3/c1-27-17-9-3-14(4-10-17)11-12-23-19-13-18(24-21(25-19)28-2)15-5-7-16(8-6-15)20(22)26/h3-10,13H,11-12H2,1-2H3,(H2,22,26)(H,23,24,25)
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InChIKey
WJPJBNRAIKENGV-UHFFFAOYSA-N
Physicochemical Property
logP
2.9143
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
99.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 53318738
ChEMBL ID
CHEMBL1644255
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: PT01054, Prostaglandin D2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000103 LS174T Homo sapiens (Human)  1
1
IC50 = 2.291 nM
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