General Information of the Compound
Compound ID
CP0346077
Compound Name
2-methoxy-3-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyridine
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Structure
Formula
C15H15NO4S
Molecular Weight
305.355
Canonical SMILES
COc1ccccc1S(=O)(=O)\C=C\c1cccnc1OC
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InChI
InChI=1S/C15H15NO4S/c1-19-13-7-3-4-8-14(13)21(17,18)11-9-12-6-5-10-16-15(12)20-2/h3-11H,1-2H3/b11-9+
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InChIKey
ORMQAZLPGGUAST-PKNBQFBNSA-N
Physicochemical Property
logP
2.5434
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
65.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 72190293
ChEMBL ID
CHEMBL4583035
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: PT04367, Nuclear factor erythroid 2-related factor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 > 10000 nM
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