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MedKoo Cat#: 124984 | Name: Simufilam HCl hydrate

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Simufilam, also known as PTI-125, is a filamin A altered conformations binder. PTI-125 is an oral small molecule drug candidate that binds and reverses an altered conformation of the scaffolding protein filamin A found in Alzheimer's disease brain. PTI-125 binds and reverses an altered conformation of filamin A to reduce Alzheimer's disease pathogenesis. PTI-125 also reduced tau hyperphosphorylation, aggregated Aβ42 deposition, neurofibrillary tangles, and neuroinflammation. Efficacy in postmortem AD and Aβ42-treated age-matched control hippocampal slices was concentration-dependent starting at 1 picomolar (pM) concentration. PTI-125 is the first therapeutic candidate to preferentially bind an altered protein conformation and reverse this proteopathy.

Chemical Structure

Simufilam HCl hydrate
CAS#2375909-85-4 (HCl hydrate)

Theoretical Analysis

MedKoo Cat#: 124984

Name: Simufilam HCl hydrate

CAS#: 2375909-85-4 (HCl hydrate)

Chemical Formula: C15H25Cl2N3O2

Exact Mass: 0.0000

Molecular Weight: 350.28

Elemental Analysis: C, 51.43; H, 7.19; Cl, 20.24; N, 12.00; O, 9.13

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
2480226-07-9 (HCl) 1224591-33-6 (free base) 2375909-85-4 (HCl hydrate) 2480226-06-8 (2HCl)
Synonym
Simufilam hydrochloride; CJ368X8WT6; Simufilam hydrochloride [USAN]; UNII-CJ368X8WT6
IUPAC/Chemical Name
1-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one dihydrochloride hydrate
InChi Key
DVQGFCMKIGJTMJ-UHFFFAOYSA-N
InChi Code
InChI=1S/C15H21N3O.2ClH.H2O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13;;;/h2-6,16H,7-12H2,1H3;2*1H;1H2
SMILES Code
CN1CCC2(NCC(N2CC3=CC=CC=C3)=O)CC1.O.Cl.Cl
Appearance
To be determined
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 350.28 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Wang HY, Pei Z, Lee KC, Lopez-Brignoni E, Nikolov B, Crowley CA, Marsman MR, Barbier R, Friedmann N, Burns LH. PTI-125 Reduces Biomarkers of Alzheimer's Disease in Patients. J Prev Alzheimers Dis. 2020;7(4):256-264. doi: 10.14283/jpad.2020.6. PMID: 32920628. 2: Zhang L, Huang T, Teaw S, Nguyen LH, Hsieh LS, Gong X, Burns LH, Bordey A. Filamin A inhibition reduces seizure activity in a mouse model of focal cortical malformations. Sci Transl Med. 2020 Feb 19;12(531):eaay0289. doi: 10.1126/scitranslmed.aay0289. PMID: 32075941. 3: Wang HY, Lee KC, Pei Z, Khan A, Bakshi K, Burns LH. PTI-125 binds and reverses an altered conformation of filamin A to reduce Alzheimer's disease pathogenesis. Neurobiol Aging. 2017 Jul;55:99-114. doi: 10.1016/j.neurobiolaging.2017.03.016. Epub 2017 Mar 31. PMID: 28438486. 4: Burns LH, Wang HY. Altered filamin A enables amyloid beta-induced tau hyperphosphorylation and neuroinflammation in Alzheimer's disease. Neuroimmunol Neuroinflamm. 2017;4(12):263-271. doi: 10.20517/2347-8659.2017.50. Epub 2017 Dec 8. PMID: 34295950; PMCID: PMC8294116. 5: Wang HY, Bakshi K, Frankfurt M, Stucky A, Goberdhan M, Shah SM, Burns LH. Reducing amyloid-related Alzheimer's disease pathogenesis by a small molecule targeting filamin A. J Neurosci. 2012 Jul 18;32(29):9773-84. doi: 10.1523/JNEUROSCI.0354-12.2012. Erratum in: J Neurosci. 2021 Dec 15;41(50):10405. Erratum in: J Neurosci. 2022 Jan 19;42(3):529. PMID: 22815492; PMCID: PMC6621293.