Details of the Drug

General Information of Drug (ID: DMCDLG4)

Drug Name

3-MPPTS

Synonyms

2,2,2-Trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(3-pyridinylmethyl)-ethanesulfonamide; 3-MPPTS; SCHEMBL6732943; GTPL1401; GJWZEUKWBMFOAA-UHFFFAOYSA-N; 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

452.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C21H19F3N2O4S
IUPAC Name: 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
Canonical SMILES: COC1=CC=CC=C1OC2=CC=CC(=C2)N(CC3=CN=CC=C3)S(=O)(=O)CC(F)(F)F
InChI: InChI=1S/C21H19F3N2O4S/c1-29-19-9-2-3-10-20(19)30-18-8-4-7-17(12-18)26(14-16-6-5-11-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
InChIKey: GJWZEUKWBMFOAA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10275802
TTD ID: D01ETL

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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: 1401).
2	Metabotropic glutamate 2 receptor potentiators: receptor modulation, frequency-dependent synaptic activity, and efficacy in preclinical anxiety and... Psychopharmacology (Berl). 2005 Apr;179(1):271-83.