Details of the Drug

General Information of Drug (ID: DMC6HPV)

Drug Name
PMID25435285-Compound-46
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 469.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H18F3N3O2S
IUPAC Name
3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pyridin-2-yl]benzenesulfonamide
Canonical SMILES
CC1=CC(=CC(=N1)C2=CC=CC(=N2)C3=CC(=CC=C3)S(=O)(=O)N)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H18F3N3O2S/c1-15-12-18(16-8-10-19(11-9-16)24(25,26)27)14-23(29-15)22-7-3-6-21(30-22)17-4-2-5-20(13-17)33(28,31)32/h2-14H,1H3,(H2,28,31,32)
InChIKey
DQITWECLUPKXEE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24760738
TTD ID
D0IY8T

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.