Details of the Drug

General Information of Drug (ID: DMCPIQ4)

Drug Name

PMID15482908C8

Synonyms

507269-27-4; GTPL6448; CTK1G6178; DTXSID80439334; BDBM50151910

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)

266.23

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H7FN6
IUPAC Name: 3-fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile
Canonical SMILES: C1=CC=NC(=C1)C2=NN(N=N2)C3=CC(=CC(=C3)C#N)F
InChI: InChI=1S/C13H7FN6/c14-10-5-9(8-15)6-11(7-10)20-18-13(17-19-20)12-3-1-2-4-16-12/h1-7H
InChIKey: NNUSSUPIQZLYJW-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	Modulator (allosteric modulator)	[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	Discovery of highly potent, selective, orally bioavailable, metabotropic glutamate subtype 5 (mGlu5) receptor antagonists devoid of cytochrome P450 1A2 inhibitory activity. Bioorg Med Chem Lett. 2004Nov 15;14(22):5481-4.