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HTL14242

CAT: 0804-HY-W062697-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W062697-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HTL14242 (HTL0014242) is an advanced and orally active mGlu5 NAM with a pKi and a pIC50 of 9.3 and 9.2, respectively[1]. HTL14242 can be used for the research of parkinson’s disease[2].
CAS Number
1644645-32-8
Product Name Alternative
HTL0014242
UNSPSC
12352005
Target
MGluR
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/htl14242.html
Purity
98.58
Solubility
DMSO : 12.5 mg/mL (ultrasonic)
Smiles
N#CC1=CC(C2=NC=NC(C3=NC=C(F)C=C3)=C2)=CC(Cl)=C1
Molecular Formula
C16H8ClFN4
Molecular Weight
310.71
References & Citations
[1]Kirstie A Bennett, et al. Structure-based Discovery and Development of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators. Adv Pharmacol. . 2020;88:35-58.|[2]John A Christopher, et al. Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6- (5-fluoropyridin-2-yl) pyrimidin-4-yl]benzonitrile) . J Med Chem. . 2015 Aug 27;58 (16) :6653-64.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
MGluR5

Chemical Information

Htl14242
CAS Number1644645-32-8
PubChem CID86763358
IUPAC Name3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
Molecular FormulaC16H8ClFN4
Molecular Weight310.71
XLogP2.9
Topological Polar Surface Area62.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity426
SMILES
C1=CC(=NC=C1F)C2=CC(=NC=N2)C3=CC(=CC(=C3)C#N)Cl
InChI
InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
InChIKey
FQAXDSVNYVVQSE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Htl14242
CAS: 1644645-32-8
CID: 86763358
Formula: C16H8ClFN4
MW: 310.71
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.71
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass310.0421521
Monoisotopic Mass310.0421521
Topological Polar Surface Area62.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity426
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

Alternative Products

CatalogName
BA5577-10HTL14242

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