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]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 391.8
  Topological Polar Surface Area (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], [3]

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

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).
• [3] CTEP: a novel, potent, long-acting, and orally bioavailable metabotropic glutamate receptor 5 inhibitor. J Pharmacol Exp Ther. 2011 Nov;339(2):474-86.
• [4] Metabolism and disposition of the metabotropic glutamate receptor 5 antagonist (mGluR5) mavoglurant (AFQ056) in healthy subjects. Drug Metab Dispos. 2013 Sep;41(9):1626-41.
• [5] Pipeline of Addex Pharma. Addex Pharma. 2009.
• [6] The challenges of clinical trials in fragile X syndrome. Psychopharmacology (Berl) 2014; 231(6): 1237-1250.
• [7] Social Communication is an Emerging Target for Pharmacotherapy in Autism Spectrum Disorder - A Review of the Literature on Potential Agents. J Can Acad Child Adolesc Psychiatry. 2014 February; 23(1):20-30.
• [8] A proof-of-concept study evaluating the effect of ADX10059, a metabotropic glutamate receptor-5 negative allosteric modulator, on acid exposure and... Gut. 2009 Sep;58(9):1192-9.
• [9] Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.
• [10] Fenobam: a clinically validated nonbenzodiazepine anxiolytic is a potent, selective, and noncompetitive mGlu5 receptor antagonist with inverse agon... J Pharmacol Exp Ther. 2005 Nov;315(2):711-21.
• [11] Clinical pipeline report, company report or official report of Roche.
• [12] mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.