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| Targets |
Icapamespib targets HSP90, a molecular chaperone involved in the folding and stabilization of client proteins. It is a potent inhibitor of HSP90 with an EC50 of 5 nM. The compound is a selective inhibitor of epichaperome complexes involving HSP90, which are implicated in neurodegenerative diseases and cancer. Its ability to cross the BBB enables targeting of central nervous system pathologies.
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| ln Vitro |
Icapamespib demonstrates potent in vitro inhibition of HSP90 with an EC50 of 5 nM. Its activity is characterized by high potency and selectivity for HSP90-containing epichaperome complexes. The compound's brain-penetrant properties suggest activity in central nervous system models.
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| ln Vivo |
In vivo activity of icapamespib is suggested by its ability to cross the blood-brain barrier, enabling potential efficacy in animal models of neurodegenerative diseases and cancer. Its selective inhibition of epichaperome complexes may offer advantages over general HSP90 inhibitors in terms of efficacy and safety. Further in vivo studies are needed to characterize its therapeutic potential.
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| Enzyme Assay |
In vitro enzyme assays for icapamespib involve measuring its inhibition of HSP90 ATPase activity. The assay typically uses purified HSP90 and measures ATP hydrolysis in the presence of the compound. The EC50 is determined from dose-response curves. Binding affinity can be assessed using surface plasmon resonance or isothermal titration calorimetry.
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| Cell Assay |
In vitro cellular assays for icapamespib involve treating cancer or neuronal cell lines with varying concentrations of the compound and measuring cell viability or HSP90 client protein levels. The compound's ability to inhibit HSP90 function can be assessed by measuring the degradation of HSP90 client proteins or by evaluating cell proliferation.
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| Animal Protocol |
In vivo animal experiments for icapamespib would typically involve administering the compound to animal models of cancer or neurodegenerative diseases. Efficacy is evaluated by measuring tumor growth, disease progression, or biomarker levels. The compound's brain penetration can be confirmed by measuring drug concentrations in brain tissue.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for icapamespib indicate that it is able to cross the blood-brain barrier. This property is important for its potential use in treating central nervous system disorders. Further pharmacokinetic studies are needed to fully characterize its absorption, distribution, metabolism, and excretion profile.
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| Toxicity/Toxicokinetics |
Toxicological data for icapamespib are limited. As a potent HSP90 inhibitor, it may have potential for off-target effects at higher concentrations. Standard laboratory safety precautions should be followed when handling this compound. It is intended for research use only and is not for human therapeutic application.
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| References | |
| Additional Infomation |
Icapamespib (PU-HZ151) (CAS#: 1000999-96-1) has the molecular formula C19H23IN6O2S and a molecular weight of 526.4 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine. The compound is a potent HSP90 inhibitor (EC50 = 5 nM) that crosses the BBB.
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| Molecular Formula |
C19H23IN6O2S
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|---|---|
| Molecular Weight |
526.39
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| Exact Mass |
526.065
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| Elemental Analysis |
C, 43.35; H, 4.40; I, 24.11; N, 15.97; O, 6.08; S, 6.09
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| CAS # |
1000999-96-1
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| Related CAS # |
1000999-96-1;2267287-26-1 (HCl);
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| PubChem CID |
68185467
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| Appearance |
White to off-white solid powder
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| LogP |
4.5
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
29
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| Complexity |
555
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| Defined Atom Stereocenter Count |
0
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| SMILES |
IC1C=C2C(=CC=1SC1=NC3=C(N)N=CN=C3N1CCNCC(C)(C)C)OCO2
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| InChi Key |
UYODNJZBUUEXPC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)
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| Chemical Name |
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-6-amine
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| Synonyms |
Icapamespib; PU-HZ 151; PU-HZ-151; PU-HZ151; PUHZ 151; PUHZ-151; PUHZ151;
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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 (189.97 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8997 mL | 9.4987 mL | 18.9973 mL | |
| 5 mM | 0.3799 mL | 1.8997 mL | 3.7995 mL | |
| 10 mM | 0.1900 mL | 0.9499 mL | 1.8997 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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