CDE-096 is a potent PAI-1 inhibitor. CDE-096 prevents PAI-1 from inactivating tPA and uPA with similar potency (IC50=30 and 25 nM, respectively) and has activivty against glycosylated PAI-1 as well as PAI-1 developed from several species ( IC50=19, 22 and 18 nM for mouse, rat and porcine PAI-1 respectively).

Physicochemical Properties

Molecular Formula	C25H20F3NO12
Molecular Weight	583.421018600464
Exact Mass	583.093
CAS #	1228357-04-7
PubChem CID	59350299
Appearance	White to off-white solid powder
LogP	3.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	11
Heavy Atom Count	41
Complexity	884
Defined Atom Stereocenter Count	0
SMILES	FC(C1C=CC=C(C=1)OC(NCC(COC(C1C=C(C(=C(C=1)O)O)O)=O)OC(C1C=C(C(=C(C=1)O)O)O)=O)=O)(F)F
InChi Key	OXWKLJPAKUDPJY-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H20F3NO12/c26-25(27,28)13-2-1-3-14(8-13)41-24(38)29-9-15(40-23(37)12-6-18(32)21(35)19(33)7-12)10-39-22(36)11-4-16(30)20(34)17(31)5-11/h1-8,15,30-35H,9-10H2,(H,29,38)
Chemical Name	[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
Synonyms	CDE096; CDE 096; CDE-096
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

ln Vitro	CDE-096 is effective against vitronectin-bound PAI-1 as well as free PAI-1. With nanomolar affinity, CDE-096 binds to PAI-1 and causes conformational changes that inhibit binding to vitronectin and proteases [1].
References	[1]. Mechanistic characterization and crystal structure of a small molecule inactivator bound to plasminogen activator inhibitor-1. Proc Natl Acad Sci U S A. 2013;110(51):E4941-E4949.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~171.40 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.29 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.29 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 3: ≥ 2.5 mg/mL (4.29 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	1.7140 mL	8.5702 mL	17.1403 mL
	5 mM	0.3428 mL	1.7140 mL	3.4281 mL
	10 mM	0.1714 mL	0.8570 mL	1.7140 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.