Details of the Drug

General Information of Drug (ID: DMRS1Q5)

Drug Name

5-(2-(4-fluoro-3-methylphenyl)ethynyl)pyrimidine

Synonyms

CHEMBL488232; 5-(2-(4-fluoro-3-methylphenyl)ethynyl)pyrimidine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

212.22

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H9FN2
IUPAC Name: 5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyrimidine
Canonical SMILES: CC1=C(C=CC(=C1)C#CC2=CN=CN=C2)F
InChI: InChI=1S/C13H9FN2/c1-10-6-11(4-5-13(10)14)2-3-12-7-15-9-16-8-12/h4-9H,1H3
InChIKey: DCUICHQOGTUMNS-UHFFFAOYSA-N

Cross-matching ID

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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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	Synthesis and SAR of a mGluR5 allosteric partial antagonist lead: unexpected modulation of pharmacology with slight structural modifications to a 5... Bioorg Med Chem Lett. 2008 Jul 15;18(14):4098-101.