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ML353

CAT: 0804-HY-124984-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-124984-02Size:10 mg
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Description
ML353 is a selective ligand of mGlu5 silent allosteric modulator (SAM) with an Ki value of 18.2 nM. ML353 improves the affinity of common allosteric sites, 20-fold higher than the previous mGlu5 SAM tool compound 5mpep. ML353 has potential applications in solving the intrinsic activity of SAM in vivo or as a agent blocker[1]. ML353 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2990506-75-5
UNSPSC
12352005
Target
MGluR
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ml353.html
Purity
98.07
Solubility
DMSO : 50 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=NC=C(C#CC2=CC(F)=CC=C2)C=C1)N(C3)CC4C3C4
Molecular Formula
C19H15FN2O
Molecular Weight
306.33
References & Citations
[1]Gregory KJ, et al. Identification of a high affinity MPEP-site silent allosteric modulator (SAM) for the metabotropic glutamate subtype 5 receptor (mGlu5) . 2013 Apr 15 [updated 2015 Feb 11]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD) : National Center for Biotechnology Information (US) ; 2010–.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
MGluR5

Chemical Information

(3-Azabicyclo[3.1.0]hexan-3-yl)(5-((3-fluorophenyl)ethynyl)pyridin-2-yl)methanone
CAS Number2990506-75-5
PubChem CID70789094
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
Molecular FormulaC19H15FN2O
Molecular Weight306.3
XLogP3.2
Topological Polar Surface Area33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity526
SMILES
C1C2C1CN(C2)C(=O)C3=NC=C(C=C3)C#CC4=CC(=CC=C4)F
InChI
InChI=1S/C19H15FN2O/c20-17-3-1-2-13(8-17)4-5-14-6-7-18(21-10-14)19(23)22-11-15-9-16(15)12-22/h1-3,6-8,10,15-16H,9,11-12H2
InChIKey
PEDQCOLPUZUUGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (3-Azabicyclo[3.1.0]hexan-3-yl)(5-((3-fluorophenyl)ethynyl)pyridin-2-yl)methanone
CAS: 2990506-75-5
CID: 70789094
Formula: C19H15FN2O
MW: 306.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.3
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass306.11684127
Monoisotopic Mass306.11684127
Topological Polar Surface Area33.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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