Details of the Drug

General Information of Drug (ID: DMW2C19)

Drug Name
PMID25435285-Compound-40
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 559.4
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C24H14F9N5O
IUPAC Name
5-[3-[4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrimidin-2-amine
Canonical SMILES
C1=CC(=CC(=C1)C2=NC(=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)C(F)(F)F)OCC(F)(F)F)C4=CN=C(N=C4)N
InChI
InChI=1S/C24H14F9N5O/c25-22(26,27)11-39-18-7-13(4-5-16(18)23(28,29)30)17-8-19(24(31,32)33)38-20(37-17)14-3-1-2-12(6-14)15-9-35-21(34)36-10-15/h1-10H,11H2,(H2,34,35,36)
InChIKey
YCJPDEUHPPTQFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60209409
TTD ID
D0KZ6Q

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.