Details of the Drug

General Information of Drug (ID: DMLKP1O)

Drug Name	PMID28067079-Compound-98
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	281.7
	Logarithm of the Partition Coefficient (xlogp)	2.5
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C14H8ClN5 IUPAC Name 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile Canonical SMILES C1=CN(N=C1)C2=NC=NC(=C2)C3=CC(=CC(=C3)C#N)Cl InChI InChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H InChIKey RDPNIWXBEYDORQ-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 90646678 TTD ID D0FS2X

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.