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ML 254

CAT: 0013-GTR19165804-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19165804-01Size:5 mg
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Description
ML254 is a selective, competitive mGlu5 receptor antagonist that binds at the MPEP allosteric site. It exhibits a clean off-target profile and suitable pharmacokinetic properties for in vivo studies, facilitating research into neurological disorders such as anxiety, addiction, and Fragile X syndrome in rodent models.
CAS Number
1428630-86-7
Product Name Alternative
Inhibitor, inhibit, Metabotropic glutamate receptors, mGluR5, mGluR, ML254, ML-254, ML 254, Schizophrenia
Field of Research
Neuroscience
Purity
98.09% (May vary between batches)
Solubility
DMSO:27.5 mg/mL (88.62 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (6.44 mM)
Smiles
CC1 (COC1) NC (=O) c1ccc (cn1) C#Cc1cccc (F) c1
Molecular Formula
C18H15FN2O2
Molecular Weight
310.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-((3-fluorophenyl)ethynyl)-N-(3-methyloxetan-3-yl)picolinamide

an mGlu5 modulator; structure in first source

CAS Number1428630-86-7
PubChem CID53382545
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide
Molecular FormulaC18H15FN2O2
Molecular Weight310.3
XLogP2.5
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity506
SMILES
CC1(COC1)NC(=O)C2=NC=C(C=C2)C#CC3=CC(=CC=C3)F
InChI
InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
InChIKey
YMYCVXPMSMNWEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-((3-fluorophenyl)ethynyl)-N-(3-methyloxetan-3-yl)picolinamide
CAS: 1428630-86-7
CID: 53382545
Formula: C18H15FN2O2
MW: 310.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.3
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass310.11175589
Monoisotopic Mass310.11175589
Topological Polar Surface Area51.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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