Details of the Drug

General Information of Drug (ID: DM3KU46)

Drug Name

THIIC

Synonyms

THIIC; SCHEMBL1828988; GTPL6259; RYINQFMHVVYWNS-UHFFFAOYSA-N; N-({4-[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxymethyl]phenyl}methyl)-1-methyl-1H-imidazole-4-carboxamide; 1-Methyl-1H-imidazole-4-carboxylic acid 4-(3-hydroxy-4-isobutyryl-2-trifluoromethyl-phenoxymethyl)-benzylamide; N-(4-{[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl}benzyl)-1-methyl-1 h-imidazole-4-carboxamide

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)

475.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H24F3N3O4
IUPAC Name: N-[[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-1-methylimidazole-4-carboxamide
Canonical SMILES: CC(C)C(=O)C1=C(C(=C(C=C1)OCC2=CC=C(C=C2)CNC(=O)C3=CN(C=N3)C)C(F)(F)F)O
InChI: InChI=1S/C24H24F3N3O4/c1-14(2)21(31)17-8-9-19(20(22(17)32)24(25,26)27)34-12-16-6-4-15(5-7-16)10-28-23(33)18-11-30(3)13-29-18/h4-9,11,13-14,32H,10,12H2,1-3H3,(H,28,33)
InChIKey: RYINQFMHVVYWNS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44595851
TTD ID: D0I6WA

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: 6259).
2	N-(4-((2-(trifluoromethyl)-3-hydroxy-4-(isobutyryl)phenoxy)methyl)benzyl)-1-methyl-1H-imidazole-4-carboxamide (THIIC), a novel metabotropic glutamate 2 potentiator with potential anxiolytic/antidepressant properties: in vivo profiling suggests a link between behavioral and central nervous system neurochemical changes. J Pharmacol Exp Ther. 2011 Jan;336(1):165-77.