Caspase-3-IN-1 (compound 11b) is a potent Caspase-3 inhibitor (antagonist) with IC50 of 14.5 nM.

Physicochemical Properties

Molecular Formula	C26H25N3O6S
Molecular Weight	507.5582
Exact Mass	507.146
CAS #	872254-32-5
PubChem CID	11591540
Appearance	Light yellow to yellow solid powder
LogP	4.135
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	36
Complexity	900
Defined Atom Stereocenter Count	1
SMILES	COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCC[C@H]4COC5=CN=CC=C5)C(=O)C2=O
InChi Key	XDHJBIYJRNFDKS-IBGZPJMESA-N
InChi Code	InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
Chemical Name	1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
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: This product requires protection from light (avoid light exposure) during transportation and storage.
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]. N-benzylisatin sulfonamide analogues as potent caspase-3 inhibitors: synthesis, in vitro activity, and molecular modeling studies. J Med Chem. 2005 Dec 1;48(24):7637-47.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~197.02 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (4.93 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. 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 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9702 mL	9.8511 mL	19.7021 mL
	5 mM	0.3940 mL	1.9702 mL	3.9404 mL
	10 mM	0.1970 mL	0.9851 mL	1.9702 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.