General Information of the Compound
Compound ID
CP0088860
Compound Name
2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
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Synonyms
MGluR5 antagonist (oral), Roche
2-Chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine
2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine
2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
2340AH
871362-31-1
AKOS027301517
AOB87758
BCP06140
BDBM50071375
C19H13ClF3N3O
CHEMBL3410223
CS-0974
CTEP
CTEP (RO4956371)
DTXSID50469986
EX-A095
GTPL6408
GTPL6409
HMS3651N19
HY-15445
KB-76209
KS-000006G1
Metabotropic glutamate receptor 5 antagonist (oral), Roche
MolPort-035-395-697
NCGC00386156-06
SCHEMBL608379
ZINC35996961
[3H]CTEP
compound 3 [PMID: 25565255]
mGluR5 inhibitor
s2861
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Structure
Formula
C19H13ClF3N3O
Molecular Weight
391.78
Canonical SMILES
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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InChIKey
GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.83594
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
39.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 11646823
SID: 16750215
ChEMBL ID
CHEMBL3410223
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: PT00854, Metabotropic glutamate receptor 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 20 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CTEP )
Drug Name CTEP
Company F Hoffmann-La Roche Ltd
Indication
Fragile X syndrome
Investigative
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
 Target Info 
Antagonist