Details of the Drug

General Information of Drug (ID: DMNYOH5)

Drug Name

2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol

Synonyms

CHEMBL253157; 2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

249.31

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H15NO
IUPAC Name: 2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-ol
Canonical SMILES: C1CC(C2=C(C1)N=C(C=C2)C#CC3=CC=CC=C3)O
InChI: InChI=1S/C17H15NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,17,19H,4,7-8H2
InChIKey: VUDNTKZUIAXLLZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

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References

1	Positive and negative modulation of group I metabotropic glutamate receptors. J Med Chem. 2008 Feb 14;51(3):634-47.