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HTL14242 (HTL-14242; HTL0014242; HTL-0014242) is a novel, oral and potent mGlu5 NAM (negative allosteric modulator) (pKi and pIC50 value = 9.3 and 9.2) with the potential to be used for Parkinson's disease. Metabotropic glutamate receptors (mGluRs) constitute the class C of G-protein coupled receptors (GPCRs) and play a key role in glutamatergic signaling. The inhibition of mGluR5, which is mostly expressed in the striatum, hippocampus, amygdala, and frontal cortex, is therefore considered as a potential therapeutic intervention in a number of psychiatry indications, including fragile X syndrome, anxiety, and depression.
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| ln Vitro |
In vitro cytotoxicity studies on HepG2 cells show that HTL14242 is stable in rat plasma, inactive at the hERG ion-channel, and has a clean profile with a TC50 of >90 μM[1].
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| ln Vivo |
With an estimated ED50 of 0.3 mg/kg, HTL14242 (oral administration; 1, 3, or 10 mg/kg; sacrificed 1 h postdose) exhibits an excellent, dose-dependent occupancy of mGlu5 receptors from an oral dose[1]. (oral dosing; 1 mg/ml) shows an oral PK Profile in dogs; the t1/2, AUCinf, and F% are, respectively, 6.5 hours, 3946 ng/h/mL, and 80%[1].
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| Animal Protocol |
Animal/Disease Models: Dog ( PK study)[1]
Doses: 3, 10 and 30 mg/kg Route of Administration: Oral administration; single dose Experimental Results: Had a good PK characteristics in dogs. |
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| References |
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| Molecular Formula |
C16H8CLFN4
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|---|---|
| Molecular Weight |
310.712924957275
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| Exact Mass |
310.042
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| CAS # |
1644645-32-8
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| PubChem CID |
86763358
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| Appearance |
White to yellow solid powder
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| LogP |
2.9
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
22
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| Complexity |
426
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=C(C#N)C=C(C=1)C1C=C(C2C=CC(=CN=2)F)N=CN=1
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| InChi Key |
FQAXDSVNYVVQSE-UHFFFAOYSA-N
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| InChi Code |
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
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| Chemical Name |
3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
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| Synonyms |
HTL 14242 HTL-14242 HTL0014242HTL-0014242 HTL14242
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~12.5 mg/mL (~40.23 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (4.02 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.2184 mL | 16.0922 mL | 32.1844 mL | |
| 5 mM | 0.6437 mL | 3.2184 mL | 6.4369 mL | |
| 10 mM | 0.3218 mL | 1.6092 mL | 3.2184 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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