General Information of the Compound
Compound ID
CP0491830
Compound Name
2,6-bis[(2-methylpropan-2-yl)oxy]-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenol
    Show/Hide
Structure
Formula
C27H30N2O3S
Molecular Weight
462.615
Canonical SMILES
CC(C)(C)Oc1cc(cc(OC(C)(C)C)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C27H30N2O3S/c1-26(2,3)31-19-15-18(16-20(24(19)30)32-27(4,5)6)25-28-22(17-11-8-7-9-12-17)23(29-25)21-13-10-14-33-21/h7-16,30H,1-6H3,(H,28,29)
    Show/Hide
InChIKey
NPZZLWZYXORDAD-UHFFFAOYSA-N
Physicochemical Property
logP
7.5324
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
67.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 154667098
ChEMBL ID
CHEMBL4438348
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 = 520 nM
   TI
   LI
   LO
   TS