Details of the Drug

General Information of Drug (ID: DMP4RO3)

Drug Name
5-(phenylethynyl)pyrimidine
Synonyms
5-(phenylethynyl)pyrimidine; 71418-88-7; CHEMBL486244; 5-(2-phenylethynyl)pyrimidine; 5-phenylethynylpyrimidine; SCHEMBL4860070; DTXSID50399052; ZINC198515; AC1N4263; BDBM50243108; AKOS001674343; MCULE-6083144775; FCH1171193; AJ-17844; AX8280340; SR-01000501737; SR-01000501737-1
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) 2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H8N2
IUPAC Name
5-(2-phenylethynyl)pyrimidine
Canonical SMILES
C1=CC=C(C=C1)C#CC2=CN=CN=C2
InChI
InChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H
InChIKey
HSQDWKSXSIUOJC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4074142
CAS Number
71418-88-7
TTD ID
D08PDF

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 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.