Details of the Drug

General Information of Drug (ID: DM6VQZ7)

Drug Name

SP203

Synonyms

SP 203; SP-203

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)

260.26

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H6F2N2S
IUPAC Name: 3-fluoro-5-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile
Canonical SMILES: C1=C(C=C(C=C1C#N)F)C#CC2=CSC(=N2)CF
InChI: InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2
InChIKey: WTLBLIGPXACYET-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)	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Metabotropic glutamate receptor 5 (GRM5)	OTRYQ7PP	GRM5_HUMAN	Protein Interaction/Cellular Processes	[3]

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

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: 6434).
2	Synthesis and simple 18F-labeling of 3-fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethynyl)benzonitrile as a high affinity radioligand for imaging mo... J Med Chem. 2007 Jul 12;50(14):3256-66.
3	Syntheses of 2-amino and 2-halothiazole derivatives as high-affinity metabotropic glutamate receptor subtype 5 ligands and potential radioligands for in vivo imaging. J Med Chem. 2011 Feb 10;54(3):901-8. doi: 10.1021/jm101430m. Epub 2011 Jan 5.