Roginolisib (MSC2360844) hemifumarate is a potent, orally bioactive and selective PI3Kδ inhibitor (antagonist) with IC50 of 145 nM. Roginolisib hemifumarate displays high selectivity against a panel of 278 other kinases.

Physicochemical Properties

Molecular Formula	C11H18FN2O14P3
Molecular Weight	514.19
Exact Mass	1168.348
CAS #	1621688-31-0
Related CAS #	Roginolisib;1305267-37-1
PubChem CID	77050629
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	10
Heavy Atom Count	82
Complexity	1030
Defined Atom Stereocenter Count	0
SMILES	O=C1C=CN(C(=O)N1)[C@H]1[C@@](F)(C)C(O)[C@@H](COP(OP(O)(=O)OP(O)(=O)O)(O)=O)OC1
InChi Key	GSMZEFQGEJPDES-WXXKFALUSA-N
InChi Code	InChI=1S/2C26H27FN4O5S.C4H4O4/c2*27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29;5-3(6)1-2-4(7)8/h2*1-7H,8-17H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
Chemical Name	(E)-but-2-enedioic acid;[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone
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, avoid exposure to moisture.
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	PI3Kδ 145 nM (IC50)
ln Vitro	In Ramos B cells, roginolisib hemifumarate (0–10 μM; 1 hour) fully eliminated BCR-induced pAkt in a concentration-dependent manner, with IC50 values as low as 280 nM[1]. Roginolisib hemifumarate has an IC50 of 48 nM and suppresses B cell proliferation in a concentration-dependent manner. In human primary cells, roginolisib hemifumarate inhibits TLR-induced IFNα by pDC and BCR- and TCR-mediated responses in lymphocytes[1].
ln Vivo	In a murine model of SLE, roginolisib hemifumarate (6.6–66 mg/kg; daily from week 2 to week 10) reduces clinical manifestations[1].
Cell Assay	Cell Viability Assay[1] Cell Types: B cells Tested Concentrations: 0-10 μM Incubation Duration: 1 hour Experimental Results: Inhibited B cell proliferation in a concentration-dependent manner with an IC50 of 48 nM.
Animal Protocol	Animal/Disease Models: NZB/W F1 female mice[1] Doses: 6.6, 22, or 66 mg /kg Route of Administration: Oral; starting at week 2 post ADV-IFNα delivery, one time/day at 10 weeks Experimental Results: Dramatically decreased proteinuria incidence and severity in a dose-dependent manner.
References	[1]. Characterization of Novel PI3Kδ Inhibitors as Potential Therapeutics for SLE and Lupus Nephritis in Pre-Clinical Studies. Front Immunol. 2014 May 22;5:233.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (171.05 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.28 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 (4.28 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 (4.28 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	1.9448 mL	9.7240 mL	19.4481 mL
	5 mM	0.3890 mL	1.9448 mL	3.8896 mL
	10 mM	0.1945 mL	0.9724 mL	1.9448 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.