General Information of the Compound
Compound ID
CP0491831
Compound Name
5-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)benzene-1,2,3-triol
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Structure
Formula
C19H14N2O3S
Molecular Weight
350.399
Canonical SMILES
Oc1cc(cc(O)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
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InChI
InChI=1S/C19H14N2O3S/c22-13-9-12(10-14(23)18(13)24)19-20-16(11-5-2-1-3-6-11)17(21-19)15-7-4-8-25-15/h1-10,22-24H,(H,20,21)
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InChIKey
WUSJXDAAYAHIHM-UHFFFAOYSA-N
Physicochemical Property
logP
4.589
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
89.37
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 155523030
ChEMBL ID
CHEMBL4452820
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 = 840 nM
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