Details of the Drug

General Information of Drug (ID: DM3QMA0)

Drug Name	Bicyclic heteroaryl carboxamide analog 3
Synonyms	PMID28067079-Compound-114
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	397.4
	Topological Polar Surface Area (xlogp)	3.2
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C19H13F2N5OS IUPAC Name 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide Canonical SMILES CC1=CSC(=N1)NC(=O)C2=C3C(=CC(=C2)C(C4=CN=CN=C4)(F)F)C=CC=N3 InChI InChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27) InChIKey WMANVHZDYKNLDT-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 91886057 TTD ID D0N6HP

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.