MODAG-001 binds to synuclein fibrils in rat brains. MODAG-001 is a candidate α-syn imaging probe.

Physicochemical Properties

Molecular Formula	C16H15BRN4
Molecular Weight	343.221101999283
Exact Mass	342.048
CAS #	2648041-72-7
PubChem CID	156403713
Appearance	Light yellow to yellow solid powder
LogP	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	21
Complexity	330
Defined Atom Stereocenter Count	0
SMILES	C1(N(C)C)=CC=C(C2C=C(C3C=CN=C(Br)C=3)NN=2)C=C1
InChi Key	KHJCRNBFTHZLAE-UHFFFAOYSA-N
InChi Code	InChI=1S/C16H15BrN4/c1-21(2)13-5-3-11(4-6-13)14-10-15(20-19-14)12-7-8-18-16(17)9-12/h3-10H,1-2H3,(H,19,20)
Chemical Name	4-[3-(2-bromopyridin-4-yl)-1H-pyrazol-5-yl]-N,N-dimethylaniline
HS Tariff Code	2934.99.9001
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)

Biological Activity

ln Vitro

While actual α-syn aggregates in human brain sections are difficult for MODAG-001 to engage, it exhibits significant binding affinity to recombinant human α-syn aggregates[2].

References

[1]. Biomarkers of Dementia with Lewy Bodies: Differential Diagnostic with Alzheimer's Disease. Int J Mol Sci. 2022 Jun 7;23(12):6371. [2]. Discovery of styrylaniline derivatives as novel alpha-synuclein aggregates ligands. Eur J Med Chem. 2021 Dec 15;226:113887. [3]. Synthesis and evaluation of novel radioiodinated phenylbenzofuranone derivatives as α-synuclein imaging probes. Bioorg Med Chem Lett. 2022 May 15;64:128679.

Solubility Data

Solubility (In Vitro)

DMSO: 25 mg/mL (72.84 mM) Methanol: 4.9 mg/mL (14.28 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 4.17 mg/mL (12.15 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 41.7 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	2.9136 mL	14.5679 mL	29.1358 mL
	5 mM	0.5827 mL	2.9136 mL	5.8272 mL
	10 mM	0.2914 mL	1.4568 mL	2.9136 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.