Details of the Drug

General Information of Drug (ID: DMTYHCU)

Drug Name
PMID25435285-Compound-37
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473.4
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H17F6N3
IUPAC Name
2-[3-(2,6-dimethylpyridin-4-yl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
Canonical SMILES
CC1=CC(=CC(=N1)C)C2=CC(=CC=C2)C3=NC(=CC(=N3)C(F)(F)F)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C25H17F6N3/c1-14-10-19(11-15(2)32-14)17-4-3-5-18(12-17)23-33-21(13-22(34-23)25(29,30)31)16-6-8-20(9-7-16)24(26,27)28/h3-13H,1-2H3
InChIKey
UTZMRRRZFDOYFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57468863
TTD ID
D05CBS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 2 (mGluR2) TTXJ47W GRM2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 1.09E-01 -0.11 -0.2
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 3.19E-01 -0.06 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel metabotropic glutamate receptor 2/3 antagonists and their therapeutic applications: a patent review (2005 - present).Expert Opin Ther Pat. 2015 Jan;25(1):69-90.