Details of the Drug

General Information of Drug (ID: DMQBHF2)

Drug Name

4-(3-bromophenylthio)-2-(pyridin-2-yl)pyrimidine

Synonyms

CHEMBL208163; 4-(3-bromophenylthio)-2-(pyridin-2-yl)pyrimidine; SCHEMBL6504580; 4-(3-bromo-phenylsulfanyl)-2-pyridin-2-yl-pyrimidine; BDBM50182817

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)

344.2

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H10BrN3S
IUPAC Name: 4-(3-bromophenyl)sulfanyl-2-pyridin-2-ylpyrimidine
Canonical SMILES: C1=CC=NC(=C1)C2=NC=CC(=N2)SC3=CC(=CC=C3)Br
InChI: InChI=1S/C15H10BrN3S/c16-11-4-3-5-12(10-11)20-14-7-9-18-15(19-14)13-6-1-2-8-17-13/h1-10H
InChIKey: GOUWEKQNTSGAGA-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	Structure-activity relationship of thiopyrimidines as mGluR5 antagonists. Bioorg Med Chem Lett. 2006 May 1;16(9):2467-9.