General Information of the Compound
Compound ID
CP0427027
Compound Name
(E)-2-(4-fluorostyryl)-5-(phenylsulfonyl)pyridine
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Synonyms
(E)-2-(4-fluorostyryl)-5-(phenylsulfonyl)pyridine
CHEMBL394729
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Structure
Formula
C19H14FNO2S
Molecular Weight
339.391
Canonical SMILES
Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c2ccccc2)cc1
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InChI
InChI=1S/C19H14FNO2S/c20-16-9-6-15(7-10-16)8-11-17-12-13-19(14-21-17)24(22,23)18-4-2-1-3-5-18/h1-14H/b11-8+
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InChIKey
ANNXZFGXMGNRDN-DHZHZOJOSA-N
Physicochemical Property
logP
4.2239
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
47.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 44439376
ChEMBL ID
CHEMBL394729
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 7.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 4000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 9000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (E)-2-(4-fluorostyryl)-5-(phenylsulfonyl)pyridine )
Drug Name (E)-2-(4-fluorostyryl)-5-(phenylsulfonyl)pyridine
Target(s)
5-HT 2A receptor (HTR2A)
Inhibitor