General Information of the Compound
Compound ID
CP0542337
Compound Name
4-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2,6-dimethoxyphenol
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Structure
Formula
C25H24N2O3
Molecular Weight
400.478
Canonical SMILES
COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1ccc(C)cc1)-c1ccc(C)cc1
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InChI
InChI=1S/C25H24N2O3/c1-15-5-9-17(10-6-15)22-23(18-11-7-16(2)8-12-18)27-25(26-22)19-13-20(29-3)24(28)21(14-19)30-4/h5-14,28H,1-4H3,(H,26,27)
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InChIKey
NULLIAYVIAVVPO-UHFFFAOYSA-N
Physicochemical Property
logP
5.75034
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
67.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 154667056
ChEMBL ID
CHEMBL4588691
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: PT06318, Sphingomyelin phosphodiesterase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 70 nM
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