DLK-IN-1 is an orally bioactive, selective inhibitor of dileucine zipper kinase (DLK, MAP3K12) with Ki of 3 nM. DLK-IN-1 maintains good penetration into the central nervous system, is well tolerated after intracerebral overdose, and has good activity in animal models of Alzheimer's disease (AD).

Physicochemical Properties

Molecular Formula	C20H24F3N5O2
Molecular Weight	423.432074546814
Exact Mass	423.188
CAS #	1620574-24-4
PubChem CID	90292823
Appearance	White to off-white solid powder
LogP	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	30
Complexity	622
Defined Atom Stereocenter Count	2
SMILES	FC(OC1=C(N)N=CC(=C1)C1C=C(C2[C@H]3CN(C4COC4)C[C@H]32)N(C(C)C)N=1)(F)F
InChi Key	UHEFRVBGJORHNV-UUVAVEHKSA-N
InChi Code	InChI=1S/C20H24F3N5O2/c1-10(2)28-16(18-13-6-27(7-14(13)18)12-8-29-9-12)4-15(26-28)11-3-17(19(24)25-5-11)30-20(21,22)23/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18?
Chemical Name	5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
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

References

[1]. Selective Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12) with Activity in a Model of Alzheimer's Disease. J Med Chem. 2017 Oct 12;60(19):8083-8102.

Solubility Data

Solubility (In Vitro)

DMSO : ~62.5 mg/mL (~147.60 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.91 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.91 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 20.8 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	2.3617 mL	11.8083 mL	23.6167 mL
	5 mM	0.4723 mL	2.3617 mL	4.7233 mL
	10 mM	0.2362 mL	1.1808 mL	2.3617 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.