Details of the Drug

General Information of Drug (ID: DMLNKX7)

• Drug Name: STX-107
• Synonyms: 2-Methyl-4-(pyridin-3-ylethynyl)thiazole; MTEP; mGluR5 Antagonist, MTEP; 329205-68-7; 2-methyl-4-(pyridin-3-ylethynyl)thiazole; CHEMBL292065; 3-((2-Methyl-1,3-thiazol-4-yl)ethynyl)pyridine; 3-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine; 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine; 3-(2-(2-methylthiazol-4-yl)ethynyl)pyridine; 3-[2-(2-Methylthiazol-4-yl)ethynyl]pyridine; 3-(2-Methyl-thiazol-4-ylethynyl)-pyridine; SCHEMBL187254; GTPL3336; CTK1B8867; DTXSID30430775; ZINC1489321; IN1238; BDBM50122758; FCH3417361; API0006876; ACN-027361; KB-274670

Indication

Disease Entry	ICD 11	Status	REF
Autism spectrum disorder	6A02	Phase 2	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 319.4
  Topological Polar Surface Area (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C18H10FN3S
  IUPAC Name: 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-yl]benzonitrile
  Canonical SMILES: CC1=NC(=CS1)C#CC2=CN=C(C=C2)C3=CC(=CC(=C3)C#N)F
  InChI: InChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
  InChIKey: SYOSUEIMOYEGKU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16662948
  CAS Number: 935685-90-8
  TTD ID: D09YDQ

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	[3], [4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Autism spectrum disorder
• ICD Disease Classification: 6A02

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: 3336).
• [2] ClinicalTrials.gov (NCT01325740) A Study to Assess the Tolerability of a Single Dose of STX107 in Adults With Fragile X Syndrome. U.S. National Institutes of Health.
• [3] 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.
• [4] Structure-activity relationships in a novel series of 7-substituted-aryl quinolines and 5-substituted-aryl benzothiazoles at the metabotropic gluta... Bioorg Med Chem. 2010 May 1;18(9):3026-35.
• [5] 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.
• [6] Pipeline of Addex Pharma. Addex Pharma. 2009.
• [7] The challenges of clinical trials in fragile X syndrome. Psychopharmacology (Berl) 2014; 231(6): 1237-1250.
• [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] 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).
• [11] 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.
• [12] Clinical pipeline report, company report or official report of Roche.
• [13] mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.