Details of the Drug

General Information of Drug (ID: DMRIFCW)

Drug Name
2-(phenylethynyl)pyrimidine
Synonyms 2-(phenylethynyl)pyrimidine; CHEMBL450465; phenylethynylpyrimidine; SCHEMBL13841597; ZINC39236614; BDBM50278929
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 180.2
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H8N2
IUPAC Name
2-(2-phenylethynyl)pyrimidine
Canonical SMILES
C1=CC=C(C=C1)C#CC2=NC=CC=N2
InChI
InChI=1S/C12H8N2/c1-2-5-11(6-3-1)7-8-12-13-9-4-10-14-12/h1-6,9-10H
InChIKey
JGGFEZRQOSIEGG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12490583
TTD ID
D0D3FF

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of molecular switches that modulate modes of metabotropic glutamate receptor subtype 5 (mGlu5) pharmacology in vitro and in vivo within a... J Med Chem. 2009 Jul 23;52(14):4103-6.