Details of the Drug

General Information of Drug (ID: DMQ027F)

Drug Name	Tetra-hydro-pyrazolopyrazine derivative 2
Synonyms	PMID28067079-Compound-68
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	374.8
	Topological Polar Surface Area (xlogp)	2.4
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C18H13ClF2N4O IUPAC Name (3-chloro-5-fluorophenyl)-[2-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone Canonical SMILES C1CN2C(=CC(=N2)C3=NC=C(C=C3)F)CN1C(=O)C4=CC(=CC(=C4)Cl)F InChI InChI=1S/C18H13ClF2N4O/c19-12-5-11(6-14(21)7-12)18(26)24-3-4-25-15(10-24)8-17(23-25)16-2-1-13(20)9-22-16/h1-2,5-9H,3-4,10H2 InChIKey PAVOURBCAONWKJ-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 137662068 TTD ID D0D3GL

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	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

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)

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References

1	mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.
2	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.
3	Pipeline of Addex Pharma. Addex Pharma. 2009.
4	The challenges of clinical trials in fragile X syndrome. Psychopharmacology (Berl) 2014; 231(6): 1237-1250.
5	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.
6	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.
7	Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.
8	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).
9	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.
10	Clinical pipeline report, company report or official report of Roche.