Details of the Drug

General Information of Drug (ID: DMQYKT2)

Drug Name	Tetra-hydro-oxazolopyridine derivative 3
Synonyms	PMID28067079-Compound-63
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	375.8
	Logarithm of the Partition Coefficient (xlogp)	2.9
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C18H12ClF2N3O2 IUPAC Name (3-chloro-5-fluorophenyl)-[2-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone Canonical SMILES C1CN(CC2=C1OC(=N2)C3=NC=C(C=C3)F)C(=O)C4=CC(=CC(=C4)Cl)F InChI InChI=1S/C18H12ClF2N3O2/c19-11-5-10(6-13(21)7-11)18(25)24-4-3-16-15(9-24)23-17(26-16)14-2-1-12(20)8-22-14/h1-2,5-8H,3-4,9H2 InChIKey CHAFCAFCZBTARK-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 74221950 TTD ID D0LU9X

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.