DDO-5936 is a potent and specific Hsp90-Cdc37 PPI inhibitor. DDO-5936 may be used in colorectal cancer research.

Physicochemical Properties

Molecular Formula	C25H29N5O4S
Molecular Weight	495.5939
Exact Mass	495.19
Elemental Analysis	C, 60.59; H, 5.90; N, 14.13; O, 12.91; S, 6.47
CAS #	2355377-13-6
Related CAS #	2355377-13-6 (free acid);DDO5936 sodium;
PubChem CID	141756475
Appearance	White to yellow solid powder
LogP	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	35
Complexity	795
Defined Atom Stereocenter Count	0
InChi Key	IIPYRKNROAWEPK-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H29N5O4S/c1-17-14-18(2)24(19(3)15-17)35(33,34)30(16-23(31)32)21-8-6-20(7-9-21)27-22-10-11-26-25(28-22)29-12-4-5-13-29/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,31,32)(H,26,27,28)
Chemical Name	N-(Mesitylsulfonyl)-N-(4-((2-(pyrrolidin-1-yl)pyrimidin-4-yl)amino)phenyl)glycine
Synonyms	DDO-5936; DDO 5936; DDO5936;
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

Targets	Hsp90-Cdc37 PPI[1]
ln Vitro	DDO-5936 is a potent and selective Hsp90-Cdc37 PPI inhibitor that binds to a crucial Glu47-related location on Hsp90[1].
ln Vivo	In the high dose group, DDO-5936 (0~80 mg/kg; po) exhibits effects[1]. It is well tolerated when there is no significant weight loss with DDO-5936. The high dose groups of DDO-5936 demonstrate a significant decrease in tumor cells within the xenografts. Oral efficiency is limited in DDO-5936[1].
Animal Protocol	Animal/Disease Models: Mice[1] Doses: 0~80 mg/kg Route of Administration: Po Experimental Results: demonstrated a moderate effect at the high dose group.
References	[1]. Discovery and Optimization of Small Molecules Targeting the Protein-Protein Interaction of Heat Shock Protein 90 (Hsp90) and Cell Division Cycle 37 as Orally Active Inhibitors for the Treatment of Colorectal Cancer. J Med Chem. 2020;63(3):1.

Solubility Data

Solubility (In Vitro)

DMSO : 12.5 mg/mL (25.22 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (2.52 mM) (saturation unknown) 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. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 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	2.0178 mL	10.0890 mL	20.1780 mL
	5 mM	0.4036 mL	2.0178 mL	4.0356 mL
	10 mM	0.2018 mL	1.0089 mL	2.0178 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.