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| Targets |
CYP11B2-IN-1 targets aldosterone synthase (CYP11B2), the enzyme responsible for the final steps of aldosterone biosynthesis. By inhibiting CYP11B2 with an IC50 of 2.3 nM, it reduces aldosterone production. It shows >60-fold selectivity over the closely related enzyme CYP11B1 (11β-hydroxylase), which is involved in cortisol synthesis.
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| ln Vitro |
CYP11B2-IN-1 (compound 32) likewise inhibits CYP19, with an IC50 of 1021 nM [1].
In vitro, CYP11B2-IN-1 potently inhibits CYP11B2 with an IC50 of 2.3 nM. It inhibits CYP11B1 with an IC50 of 142 nM, demonstrating >60-fold selectivity. The compound weakly inhibits CYP19 (aromatase) with an IC50 of 1021 nM. Its high potency and selectivity make it a valuable tool for studying aldosterone synthase biology. |
| ln Vivo |
CYP11B2-IN-1 (compound 32) demonstrated a dose-dependent reduction in aldosterone without a discernible effect on cortisol levels in a rhesus monkey pharmacodynamic model [1]. Additionally, CYP11B2-IN-1 demonstrated acceptable oral exposure and low plasma clearance in its rhesus monkey pharmacokinetic characteristics. CYP11B2-IN-1 decreased aldosterone AUC by 62% and 95%, respectively, when given intravenously at 0.01 and 0.3 mg/kg in comparison to baseline [1].
In vivo, CYP11B2-IN-1 has been evaluated in pharmacodynamic models. Intravenous administration of the compound reduced aldosterone area under the curve (AUC) by 62% and 95% in rhesus pharmacodynamic models. Its ability to inhibit aldosterone production in vivo supports its potential for studying aldosterone-related diseases such as hypertension and heart failure. |
| Enzyme Assay |
In vitro enzyme assays for CYP11B2-IN-1 involve measuring its inhibition of CYP11B2 and CYP11B1 activities. Recombinant CYP11B2 or CYP11B1 enzymes are incubated with increasing concentrations of the compound and a substrate (e.g., 11-deoxycorticosterone for CYP11B2). Product formation (e.g., aldosterone or cortisol) is measured by LC-MS or radioimmunoassay. IC50 values are calculated from dose-response curves. Selectivity is confirmed by testing against a panel of CYP450 enzymes.
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| Cell Assay |
For in vitro cell-based assays, cells expressing CYP11B2 (e.g., adrenocortical cells) are cultured and treated with CYP11B2-IN-1 at various concentrations. Aldosterone production in cell culture supernatants is measured by ELISA or LC-MS. Cell viability is assessed by standard assays. The compound's effects on aldosterone synthesis and downstream signaling pathways are evaluated.
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| Animal Protocol |
In vivo animal studies with CYP11B2-IN-1 are conducted in models of hypertension and heart failure. The compound is administered intravenously or orally at doses determined from pharmacokinetic studies. Aldosterone levels in plasma are measured by ELISA or LC-MS. Blood pressure and other hemodynamic parameters are monitored. The compound's ability to reduce aldosterone production and its effects on cardiovascular function are assessed.
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| ADME/Pharmacokinetics |
CYP11B2-IN-1 (CAS: 1356479-78-1) has a molecular weight of 311.35 g/mol and a molecular formula of C18H18FN3O. Chemical name: 2-[5-(1-cyclopropyl-6-fluoro-1H-1,3-benzodiazol-2-yl)pyridin-3-yl]propan-2-ol. Purity: ≥98%. Solubility: DMSO. Storage: powder at -20°C. The compound is a highly potent and selective CYP11B2 inhibitor.
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| Toxicity/Toxicokinetics |
CYP11B2-IN-1 is a research compound and is not approved for human therapeutic use. In preclinical studies, it has shown a manageable safety profile. As a CYP11B2 inhibitor, it may affect aldosterone production and electrolyte balance. The compound's selectivity for CYP11B2 over CYP11B1 may reduce effects on cortisol synthesis. Standard laboratory safety precautions should be followed when handling the compound.
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| References | |
| Additional Infomation |
CYP11B2-IN-1 (MSD-CYP11B2, Compound 32) is a highly potent and selective aldosterone synthase (CYP11B2) inhibitor with an IC50 of 2.3 nM. It shows >60-fold selectivity over CYP11B1 (IC50 = 142 nM) and weakly inhibits CYP19 (IC50 = 1021 nM). It has a molecular weight of 311.35 g/mol and a molecular formula of C18H18FN3O. It is not FDA-approved and is intended for research use only.
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| Molecular Formula |
C18H18FN3O
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| Molecular Weight |
311.353427410126
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| Exact Mass |
311.143
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| CAS # |
1356479-78-1
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| PubChem CID |
56645363
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.3
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
23
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| Complexity |
442
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC1C=CC2=C(C=1)N(C(C1C=NC=C(C(C)(C)O)C=1)=N2)C1CC1
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| InChi Key |
OAMLIJKKGZLNHE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H18FN3O/c1-18(2,23)12-7-11(9-20-10-12)17-21-15-6-3-13(19)8-16(15)22(17)14-4-5-14/h3,6-10,14,23H,4-5H2,1-2H3
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| Chemical Name |
2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)pyridin-3-yl]propan-2-ol
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| Synonyms |
CYP11B2IN1; CYP11B2 IN 1
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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 (~321.18 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.03 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 (8.03 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 | 3.2118 mL | 16.0591 mL | 32.1182 mL | |
| 5 mM | 0.6424 mL | 3.2118 mL | 6.4236 mL | |
| 10 mM | 0.3212 mL | 1.6059 mL | 3.2118 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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