IDO1-IN-19 (Compound 17) is a potent IDO1 inhibitor. IDO1-IN-19 has the potential to study cancer diseases.

Physicochemical Properties

Molecular Formula	C25H22F4N2O3
Molecular Weight	474.447400569916
Exact Mass	474.156
CAS #	2328099-11-0
PubChem CID	138609155
Appearance	White to off-white solid powder
LogP	3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	34
Complexity	711
Defined Atom Stereocenter Count	0
SMILES	O1CC(C2=CC=C(C3=C(C(O)(C)C)C=C(C(F)(F)F)N=C3)C=C2)(C(NC2=CC=C(F)C=C2)=O)C1
InChi Key	ICJRFPZBMMQAPU-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32)
Chemical Name	N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)pyridin-3-yl]phenyl]oxetane-3-carboxamide
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

References

[1]. Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~210.77 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.27 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 (5.27 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 (5.27 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	2.1077 mL	10.5385 mL	21.0770 mL
	5 mM	0.4215 mL	2.1077 mL	4.2154 mL
	10 mM	0.2108 mL	1.0539 mL	2.1077 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.