Details of the Drug

General Information of Drug (ID: DMI0J7D)

Drug Name	Pyrazolopyrimidine derivative 3
Synonyms	PMID28067079-Compound-80
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	333.8
	Logarithm of the Partition Coefficient (xlogp)	1.8
	Rotatable Bond Count (rotbonds)	1
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C14H12ClN5OS IUPAC Name (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone Canonical SMILES C1CN(CCC2=C1N=CS2)C(=O)C3=NN4C=C(C=NC4=C3)Cl InChI InChI=1S/C14H12ClN5OS/c15-9-6-16-13-5-11(18-20(13)7-9)14(21)19-3-1-10-12(2-4-19)22-8-17-10/h5-8H,1-4H2 InChIKey UNBIVDPTRGTTPR-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 71748062 TTD ID D0K4LQ

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.