Gü2602 is a potent, reversible inhibitor of cathepsin K (CatK) with Ki of 0.013 nM for mature CatK (mCatK). Gü2602 inhibits the autocatalytic activation of cathepsin K zymogen.

Physicochemical Properties

Molecular Formula	C16H22N4O3
Molecular Weight	318.370883464813
Exact Mass	318.169
CAS #	1627094-88-5
PubChem CID	118716318
Appearance	Off-white to light yellow solid powder
LogP	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	23
Complexity	458
Defined Atom Stereocenter Count	0
SMILES	N(C(OC(C)(C)C)=O)N(C#N)CC(N(C)CC1=CC=CC=C1)=O
InChi Key	LHJKRUYOLRIDGD-UHFFFAOYSA-N
InChi Code	InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
Chemical Name	tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate
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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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]. Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem. 2022 Dec;37(1):515-526.

Solubility Data

Solubility (In Vitro)

DMSO : ~66.67 mg/mL (~209.41 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.85 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 25.0 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: ≥ 2.5 mg/mL (7.85 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 25.0 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	3.1410 mL	15.7050 mL	31.4100 mL
	5 mM	0.6282 mL	3.1410 mL	6.2820 mL
	10 mM	0.3141 mL	1.5705 mL	3.1410 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.