Details of the Drug

General Information of Drug (ID: DMCD0MS)

Drug Name	Heterocyclic derivative 3
Synonyms	PMID28067079-Compound-23
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	297.4
	Logarithm of the Partition Coefficient (xlogp)	2.5
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C17H15NO2S IUPAC Name 3-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine 6,6-dioxide Canonical SMILES CC1=CC(=CC=C1)C#CC2=CC3=C(CCS(=O)(=O)C3)N=C2 InChI InChI=1S/C17H15NO2S/c1-13-3-2-4-14(9-13)5-6-15-10-16-12-21(19,20)8-7-17(16)18-11-15/h2-4,9-11H,7-8,12H2,1H3 InChIKey QSNHNADSPWYHPP-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 71767837 TTD ID D0M8IR

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.