General Information of the Compound
Compound ID
CP0536375
Compound Name
3-methoxy-5-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)benzene-1,2-diol
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Structure
Formula
C20H16N2O3S
Molecular Weight
364.426
Canonical SMILES
COc1cc(cc(O)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
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InChI
InChI=1S/C20H16N2O3S/c1-25-15-11-13(10-14(23)19(15)24)20-21-17(12-6-3-2-4-7-12)18(22-20)16-8-5-9-26-16/h2-11,23-24H,1H3,(H,21,22)
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InChIKey
WBKJGQUFDPFPEM-UHFFFAOYSA-N
Physicochemical Property
logP
4.892
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
78.37
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 155514749
ChEMBL ID
CHEMBL4440577
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 = 560 nM
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