DHODH-IN-16 is a potent dihydroorotate dehydrogenase (DHODH) inhibitor (antagonist) with IC50 of 0.396 nM for human DHODH.

Physicochemical Properties

Molecular Formula	C24H25FN4O3
Molecular Weight	436.48
Exact Mass	436.191
CAS #	2511248-11-4
PubChem CID	155209570
Appearance	White to off-white solid powder
LogP	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	32
Complexity	813
Defined Atom Stereocenter Count	0
SMILES	C1(=O)C2=C(C=C(N3C(=O)N(CC)C(CO)=N3)C(F)=C2)C(C(C)C)=CN1C1=CC=CC=C1C
InChi Key	BZKHQYHQHLKJNX-UHFFFAOYSA-N
InChi Code	InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-16-17(10-19(21)25)23(31)28(12-18(16)14(2)3)20-9-7-6-8-15(20)4/h6-12,14,30H,5,13H2,1-4H3
Chemical Name	6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
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	IC50: 0.396 nM (human DHODH)[1]
ln Vitro	Example 22 (DHODH-IN-16) has an IC50 of 0.2 nM, which is a strong inhibitor of MOLM-13 cell growth[1].
References	[1]. Dihydroorotate dehydrogenase inhibitors. WO2020212897A1.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (229.11 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.73 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 (5.73 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	2.2911 mL	11.4553 mL	22.9106 mL
	5 mM	0.4582 mL	2.2911 mL	4.5821 mL
	10 mM	0.2291 mL	1.1455 mL	2.2911 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.