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
UNII
O55CA1TU5D
DrugBank ID
DB16943
TTD ID
D09YDQ
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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]
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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) 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.