VP3.15 Dihydrobromide
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MedKoo CAT#: 561617

CAS#: 1281681-33-1 (2HBr)

Description: VP3.15 Dihydrobromide is a novel dual phosphodiesterase (PDE)7- glycogen synthase kinase (GSK)3 inhibitor.


Chemical Structure

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VP3.15 Dihydrobromide
CAS# 1281681-33-1 (2HBr)

Theoretical Analysis

MedKoo Cat#: 561617
Name: VP3.15 Dihydrobromide
CAS#: 1281681-33-1 (2HBr)
Chemical Formula: C20H24Br2N4OS
Exact Mass: 526.0038
Molecular Weight: 528.3
Elemental Analysis: C, 45.47; H, 4.58; Br, 30.25; N, 10.61; O, 3.03; S, 6.07

Price and Availability

Size Price Availability Quantity
10.0mg USD 130.0 Ready to ship
25.0mg USD 250.0 Ready to ship
50.0mg USD 450.0 Ready to ship
100.0mg USD 750.0 Ready to ship
200.0mg USD 1250.0 Ready to ship
500.0mg USD 2650.0 Ready to ship
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Related CAS #: 1281681-54-6 (free base)   1281681-33-1 (2HBr)    

Synonym: VP3.15 Dihydrobromide; VP3.15 2HBr; VP3.15 HBr; VP3.15; VP-3.15; VP 3.15; VP315; VP-315; VP 315;

IUPAC/Chemical Name: (2,3-Diphenyl-2H-[1,2,4]thiadiazol-5-ylidene)-(2-morpholin-4-yl-ethyl)-amine Dihydrobromide

InChi Key: CAJZOXQDSKOPBU-SERMZQFOSA-N

InChi Code: InChI=1S/C20H22N4OS.2BrH/c1-3-7-17(8-4-1)19-22-20(21-11-12-23-13-15-25-16-14-23)26-24(19)18-9-5-2-6-10-18;;/h1-10H,11-16H2;2*1H/b21-20+;;

SMILES Code: [H]Br.[H]Br.N1(CC/N=C2N=C(C3=CC=CC=C3)N(C4=CC=CC=C4)S\2)CCOCC1

Appearance: Solid powder

Purity: >96% (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: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

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

Biological target: VP3.15 dihydrobromide is a potent, orally bioavailable and CNS-penetrant dual phosphodiesterase (PDE)7- glycogen synthase kinase (GSK)3 inhibitor, with IC50s of 1.59 μM and 0.88 μM for PDE7 and GSK-3, respectively.
In vitro activity: N/A
In vivo activity: Benefits of the repeated treatment with VP3.15 (see Methods) in EAE mice were evident since the beginning, with the clinical score (CS) decaying faster and to a significantly lower value in the VP3.15-treated EAE mice by day 19 after onset (Figure 1b). For a more quantitative estimation of the healing effect of VP3.15, this study fitted the results to an exponential expression, and the score fraction (Sf) obtained was significantly better (0.2) than the EAE-vehicle group (0.3), thus the treatment with VP3.15 ameliorated EAE effects by 33% compared to the vehicle-treated mice (Figure 1c) by the end of the experiment. In addition to that, the estimated recovery rate (υ) was higher in the treated animals (EAE-Veh = 0.187 days−1; EAE-VP3.15 = 0.226 days−1) and was reflected in the fact that EAE-VP3.15 reached the endpoint Sf of EAE-VEH nearly 10 days before. Reference: Int J Mol Sci. 2021 Feb 28;22(5):2440. https://pubmed.ncbi.nlm.nih.gov/33671012/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
dmso 62.5 118.3

Preparing Stock Solutions

The following data is based on the product molecular weight 528.3 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
Formulation protocol: 1. Benítez-Fernández R, Melero-Jerez C, Gil C, de la Rosa EJ, Martínez A, de Castro F. Dynamics of Central Remyelination and Treatment Evolution in a Model of Multiple Sclerosis with Optic Coherence Tomography. Int J Mol Sci. 2021 Feb 28;22(5):2440. doi: 10.3390/ijms22052440. PMID: 33671012; PMCID: PMC7957639. 2. Sánchez-Cruz A, Villarejo-Zori B, Marchena M, Zaldivar-Díez J, Palomo V, Gil C, Lizasoain I, de la Villa P, Martínez A, de la Rosa EJ, Hernández-Sánchez C. Modulation of GSK-3 provides cellular and functional neuroprotection in the rd10 mouse model of retinitis pigmentosa. Mol Neurodegener. 2018 Apr 16;13(1):19. doi: 10.1186/s13024-018-0251-y. PMID: 29661219; PMCID: PMC5902946.
In vitro protocol: N/A
In vivo protocol: 1. Benítez-Fernández R, Melero-Jerez C, Gil C, de la Rosa EJ, Martínez A, de Castro F. Dynamics of Central Remyelination and Treatment Evolution in a Model of Multiple Sclerosis with Optic Coherence Tomography. Int J Mol Sci. 2021 Feb 28;22(5):2440. doi: 10.3390/ijms22052440. PMID: 33671012; PMCID: PMC7957639. 2. Sánchez-Cruz A, Villarejo-Zori B, Marchena M, Zaldivar-Díez J, Palomo V, Gil C, Lizasoain I, de la Villa P, Martínez A, de la Rosa EJ, Hernández-Sánchez C. Modulation of GSK-3 provides cellular and functional neuroprotection in the rd10 mouse model of retinitis pigmentosa. Mol Neurodegener. 2018 Apr 16;13(1):19. doi: 10.1186/s13024-018-0251-y. PMID: 29661219; PMCID: PMC5902946.

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1: Medina-Rodríguez EM, Bribián A, Boyd A, Palomo V, Pastor J, Lagares A, Gil C, Martínez A, Williams A, de Castro F. Promoting in vivo remyelination with small molecules: a neuroreparative pharmacological treatment for Multiple Sclerosis. Sci Rep. 2017 Mar 3;7:43545. doi: 10.1038/srep43545. PubMed PMID: 28256546; PubMed Central PMCID: PMC5335257.

2: Martín-Álvarez R, Paúl-Fernández N, Palomo V, Gil C, Martínez A, Mengod G. A preliminary investigation of phoshodiesterase 7 inhibitor VP3.15 as therapeutic agent for the treatment of experimental autoimmune encephalomyelitis mice. J Chem Neuroanat. 2017 Mar;80:27-36. doi: 10.1016/j.jchemneu.2016.12.001. Epub 2016 Dec 19. PubMed PMID: 28007551.