Details of the Drug

General Information of Drug (ID: DMLNKX7)

Drug Name

STX-107

Synonyms

2-Methyl-4-(pyridin-3-ylethynyl)thiazole; MTEP; mGluR5 Antagonist, MTEP; 329205-68-7; 2-methyl-4-(pyridin-3-ylethynyl)thiazole; CHEMBL292065; 3-((2-Methyl-1,3-thiazol-4-yl)ethynyl)pyridine; 3-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine; 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine; 3-(2-(2-methylthiazol-4-yl)ethynyl)pyridine; 3-[2-(2-Methylthiazol-4-yl)ethynyl]pyridine; 3-(2-Methyl-thiazol-4-ylethynyl)-pyridine; SCHEMBL187254; GTPL3336; CTK1B8867; DTXSID30430775; ZINC1489321; IN1238; BDBM50122758; FCH3417361; API0006876; ACN-027361; KB-274670

Indication

Disease Entry	ICD 11	Status	REF
Autism spectrum disorder	6A02	Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

319.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H10FN3S
IUPAC Name: 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-yl]benzonitrile
Canonical SMILES: CC1=NC(=CS1)C#CC2=CN=C(C=C2)C3=CC(=CC(=C3)C#N)F
InChI: InChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
InChIKey: SYOSUEIMOYEGKU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16662948
CAS Number: 935685-90-8
TTD ID: D09YDQ

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	Antagonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Autism spectrum disorder

ICD Disease Classification

6A02

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)

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: 3336).
2	Social Communication is an Emerging Target for Pharmacotherapy in Autism Spectrum Disorder - A Review of the Literature on Potential Agents. J Can Acad Child Adolesc Psychiatry. 2014 February; 23(1):20-30.