General Information of the Compound
Compound ID
CP0305114
Compound Name
2-chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
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Synonyms
[3H]-N-methyl-SSR504734
2-Chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl](phenyl)methyl]-3-(trifluoromethyl)benzamide
2-chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl](phenyl)methyl]-3-(trifluoromethyl)benzamide
CHEMBL1939495
GTPL4603
GTPL4604
N-methyl-SSR504734
SCHEMBL4245201
[3H]-N-methyl-SSR504734
[3H]N-methyl-SSR504734
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Structure
Formula
C21H22ClF3N2O
Molecular Weight
410.867
Canonical SMILES
CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccccc1
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InChI
InChI=1S/C21H22ClF3N2O/c1-27-13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)/t17-,19-/m0/s1
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InChIKey
XPXKFXNVIAOBEI-HKUYNNGSSA-N
Physicochemical Property
logP
5.3142
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 11704260
SID: 16808945
ChEMBL ID
CHEMBL1939495
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: PT02185, Sodium- and chloride-dependent glycine transporter 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 2.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000232 JAR
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 7.51 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [3H]N-methyl-SSR504734 )
Drug Name [3H]N-methyl-SSR504734
Target(s)
Glycine transporter GlyT-1 (SLC6A9)
 Target Info 
Modulator