Details of the Drug

General Information of Drug (ID: DMYRVZ8)

Drug Name

CTEP

Synonyms

2-Chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine; 871362-31-1; CTEP (RO4956371); 2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine; CHEMBL3410223; 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine; [3H]CTEP; mGluR5 inhibitor; C19H13ClF3N3O; SCHEMBL608379; GTPL6409; GTPL6408; DTXSID50469986; EX-A095; MolPort-035-395-697; HMS3651N19; BCP06140; AOB87758; ZINC35996961; BDBM50071375; s2861; 2340AH; AKOS027301517; compound 3 [PMID: 25565255]; CS-0974; KS-000006G1; NCGC00386156-06; KB-76209; HY-15445; MGluR5 antagonist (oral), Roche; Metabotropic glutamate receptor 5 antagonist (oral), Roche

Indication

Disease Entry	ICD 11	Status	REF
Fragile X syndrome	LD55	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

391.8

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H13ClF3N3O
IUPAC Name: 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
Canonical SMILES: CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl
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
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11646823
CAS Number: 871362-31-1
TTD ID: D0T4QX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Fragile X syndrome

ICD Disease Classification

LD55

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6409).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 293).