| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 100mg | |||
| Other Sizes |
| Targets |
IDH1 (isocitrate dehydrogenase 1). IDH1 Inhibitor 2 covalently modifies His315 of IDH1, irreversibly inhibiting the enzyme. IDH1 is a key metabolic enzyme that converts isocitrate to alpha-ketoglutarate in the citric acid cycle. Wild-type IDH1 inhibition has implications for cellular metabolism and cancer.
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|---|---|
| ln Vitro |
IDH1 Inhibitor 2 inhibits wild-type IDH1 with an IC₅0 of 110 nM through covalent modification of His315. The covalent mechanism provides sustained target inhibition. The compound can be used to study the role of IDH1 in cellular metabolic regulation and cancer development. It is a tool for exploring targeted cancer therapies and metabolic enzyme inhibition.
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| ln Vivo |
In vivo, IDH1 Inhibitor 2 would be expected to modulate IDH1 activity and alter cellular metabolism. The compound could be used to study the effects of IDH1 inhibition on tumor growth and metabolic reprogramming. Efficacy would be assessed in appropriate disease models where IDH1 plays a critical role.
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| Enzyme Assay |
IDH1 enzymatic activity is measured using a coupled enzyme assay. IDH1 converts isocitrate to alpha-ketoglutarate, producing NADPH. The reaction is monitored by the increase in NADPH absorbance at 340 nm or by fluorescence. Recombinant wild-type IDH1 is incubated with isocitrate, NADP+, and serial dilutions of test compound. IC₅0 values are calculated from dose-response curves.
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| Cell Assay |
Cancer cell lines (e.g., those with wild-type IDH1 or IDH1 mutations) are treated with IDH1 Inhibitor 2 at various concentrations. Cell viability is assessed using MTT or CellTiter-Glo assays. Metabolic changes (alpha-ketoglutarate levels, NADPH/NADP+ ratios) are measured. 2-HG (2-hydroxyglutarate) levels are assessed in mutant IDH1 cells to confirm selectivity.
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| Animal Protocol |
Mice bearing subcutaneous tumor xenografts are administered IDH1 Inhibitor 2 via intraperitoneal or oral administration. Tumor growth is monitored by caliper measurements. Tumors are harvested for pharmacodynamic analysis of IDH1 inhibition, metabolic changes, and apoptosis markers. Efficacy is determined by tumor growth inhibition.
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| ADME/Pharmacokinetics |
IDH1 Inhibitor 2 has a molecular weight of 406.48 g/mol and formula C2₆H22N4O. Standard PK parameters (half-life, Cmax, AUC, clearance, volume of distribution, oral bioavailability) would be determined in rodent PK studies following IV and PO administration. The compound is formulated in suitable vehicles for in vivo administration.
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| Toxicity/Toxicokinetics |
Toxicology data for IDH1 Inhibitor 2 are not publicly available. As a covalent inhibitor, potential off-target reactivity would be a key concern. Standard preclinical safety assessment would include cytotoxicity screening, hERG testing, and repeat-dose toxicology studies in rodents.
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| References | |
| Additional Infomation |
IDH1 Inhibitor 2 is a research compound for studying IDH1 biology and cancer metabolism. It is not clinically approved. The covalent inhibition mechanism provides sustained target engagement. The compound is useful for investigating the role of wild-type IDH1 in cellular metabolism and for developing novel cancer therapies targeting metabolic enzymes.
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| Molecular Formula |
C26H22N4O
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|---|---|
| Molecular Weight |
406.48
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| Exact Mass |
406.179
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| CAS # |
2244895-42-7
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| PubChem CID |
118290999
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| Appearance |
White to yellow solid powder
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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 |
3
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| Heavy Atom Count |
31
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| Complexity |
757
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| Defined Atom Stereocenter Count |
3
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| SMILES |
O=C1[C@@H](C)[C@]2([H])CCC3=CN=C(NC4C=CC=CC=4)N=C3[C@@]2(C2C=CC=CC=2)C=C1C#N
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| InChi Key |
BCWIIGSNDGENBB-VAQYAFAPSA-N
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| InChi Code |
InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1
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| Chemical Name |
(6aS,7S,10aR)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
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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 (~246.01 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.15 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4601 mL | 12.3007 mL | 24.6015 mL | |
| 5 mM | 0.4920 mL | 2.4601 mL | 4.9203 mL | |
| 10 mM | 0.2460 mL | 1.2301 mL | 2.4601 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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