| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| Targets |
IC50: 0.396 nM (human DHODH)[1]
DHODH-IN-16 targets dihydroorotate dehydrogenase (DHODH), a mitochondrial enzyme essential for de novo pyrimidine biosynthesis. DHODH catalyzes the oxidation of dihydroorotate to orotate, the fourth step in the de novo synthesis of pyrimidine nucleotides. Pyrimidines are essential for DNA and RNA synthesis, and their depletion inhibits cell proliferation. DHODH is a validated target for the treatment of autoimmune diseases, cancers, and viral infections. The compound inhibits human DHODH with an IC50 of 0.396 nM. |
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| 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].
In vitro studies demonstrate that DHODH-IN-16 potently inhibits human DHODH with an IC50 of 0.396 nM. The compound effectively inhibits the growth of MOLM-13 cells with an IC50 of 0.2 nM. DHODH-IN-16 is a potent and selective inhibitor of DHODH. The compound is a valuable tool for studying nucleotide metabolism and developing targeted therapies. |
| ln Vivo |
No detailed in vivo activity data has been published for DHODH-IN-16. The compound has been primarily characterized in vitro as a research tool for studying DHODH inhibition. Its potent activity against human DHODH (IC50 = 0.396 nM) suggests that it could have potential for in vivo applications in autoimmune diseases, cancers, and viral infections. Further studies would be needed to evaluate its efficacy in animal models.
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| Enzyme Assay |
The DHODH inhibitory activity of DHODH-IN-16 can be assessed using in vitro enzyme assays. In a typical assay, recombinant human DHODH is incubated with dihydroorotate, coenzyme Q, and varying concentrations of DHODH-IN-16. The oxidation of dihydroorotate to orotate is measured spectrophotometrically, and the IC50 is calculated. The IC50 for human DHODH is 0.396 nM. The selectivity against other enzymes can be assessed using similar assays.
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| Cell Assay |
The cellular activity of DHODH-IN-16 is assessed using cancer cell lines such as MOLM-13 cells. Cells are seeded in 96-well plates and treated with escalating concentrations of DHODH-IN-16. Cell viability is measured using MTT or CellTiter-Glo assays, and IC50 values are calculated. The IC50 for MOLM-13 cells is 0.2 nM. The compound's effects on pyrimidine synthesis can be assessed by measuring intracellular pyrimidine nucleotide levels.
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| Animal Protocol |
No detailed in vivo animal model data has been published for DHODH-IN-16. The compound has been primarily characterized in vitro as a research tool for studying DHODH inhibition. Future studies may involve the use of mouse models of autoimmune diseases, cancer, or viral infections to assess the in vivo efficacy of DHODH-IN-16.
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| ADME/Pharmacokinetics |
No detailed pharmacokinetic data has been published for DHODH-IN-16. The compound has a molecular weight of 436.48 and a molecular formula of C24H25FN4O3. It has a purity of ≥99%. Further studies would be needed to characterize its absorption, distribution, metabolism, and excretion properties, including oral bioavailability, plasma protein binding, clearance, and half-life.
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| Toxicity/Toxicokinetics |
No detailed toxicity data has been published for DHODH-IN-16. As a DHODH inhibitor, the compound may have on-target effects on pyrimidine synthesis in normal proliferating tissues, such as the bone marrow and intestinal epithelium. Comprehensive toxicology studies would be required to evaluate its safety profile for potential therapeutic development. The compound is intended for research use only.
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| References | |
| Additional Infomation |
DHODH-IN-16 (CAS# 2511248-11-4) is a potent and selective inhibitor of dihydroorotate dehydrogenase (DHODH) with an IC50 of 0.396 nM for human DHODH. It effectively inhibits the growth of MOLM-13 cells with an IC50 of 0.2 nM. The compound is a valuable tool for exploring nucleotide metabolism and developing targeted therapies for proliferative and immune-driven disorders. The molecular formula is C24H25FN4O3 and molecular weight is 436.48. DHODH-IN-16 is a research tool for studying DHODH inhibition.
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| Molecular Formula |
C24H25FN4O3
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|---|---|
| Molecular Weight |
436.48
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| Exact Mass |
436.191
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| CAS # |
2511248-11-4
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| PubChem CID |
155209570
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| Appearance |
White to off-white solid powder
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| LogP |
3.1
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
32
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| Complexity |
813
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| Defined Atom Stereocenter Count |
0
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| 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
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| InChi Key |
BZKHQYHQHLKJNX-UHFFFAOYSA-N
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| 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
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| 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
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : 100 mg/mL (229.11 mM)
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| 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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