General Information of the Compound
Compound ID
CP0217750
Compound Name
2,2,2-Trifluoro-ethanesulfonic acid [3-(1-methyl-butoxy)-phenyl]-pyridin-3-ylmethyl-amide
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Synonyms
[3H]-PAM
2,2,2-TEMPS
2,2,2-Trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
2,2,2-Trifluoro-ethanesulfonic acid [3-(1-methyl-butoxy)-phenyl]-pyridin-3-ylmethyl-amide
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
BDBM50147143
CHEMBL105296
GTPL6328
GTPL6329
SCHEMBL6735527
[3H]-PAM
[3H]2,2,2-TEMPS
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Structure
Formula
C19H23F3N2O3S
Molecular Weight
416.465
Canonical SMILES
CCCC(C)Oc1cccc(c1)N(Cc1cccnc1)S(=O)(=O)CC(F)(F)F
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InChI
InChI=1S/C19H23F3N2O3S/c1-3-6-15(2)27-18-9-4-8-17(11-18)24(13-16-7-5-10-23-12-16)28(25,26)14-19(20,21)22/h4-5,7-12,15H,3,6,13-14H2,1-2H3
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InChIKey
ICFXZBZASBXILF-UHFFFAOYSA-N
Physicochemical Property
logP
4.5477
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
59.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 11362035
SID: 16454485
ChEMBL ID
CHEMBL105296
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: PT01748, Metabotropic glutamate receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 30.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 14 nM
Clinical Information about the Compound
Drug 1 ( [3H]2,2,2-TEMPS )
Drug Name [3H]2,2,2-TEMPS
Target(s)
Metabotropic glutamate receptor 2 (mGluR2)
 Target Info 
Modulator (allosteric modulator)