Details of the Drug

General Information of Drug (ID: DMHXGCO)

Drug Name
RO5488608
Synonyms RO5488608; GTPL6325; 3-{3-[7-methyl-2-oxo-8-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl}benzene-1-sulfonic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H17F3N2O4S
IUPAC Name
3-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonic acid
Canonical SMILES
CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C23H17F3N2O4S/c1-13-8-20-21(11-18(13)23(24,25)26)28-22(29)12-19(27-20)16-6-2-4-14(9-16)15-5-3-7-17(10-15)33(30,31)32/h2-11H,12H2,1H3,(H,28,29)(H,30,31,32)
InChIKey
FQNZBSFUVZKONP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755206
TTD ID
D08LEB

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 Modulator (allosteric modulator) [2]
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 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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6325).
2 Structural determinants of allosteric antagonism at metabotropic glutamate receptor 2: mechanistic studies with new potent negative allosteric modulators. Br J Pharmacol. 2011 Sep;164(2b):521-37.