| Company Name: |
TargetMol Chemicals Inc.
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15002134094 |
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Product Name:FXIa-IN-9
CAS:2816108-87-7
Package:50mg/RMB 13800;100mg/RMB 17500;25mg/RMB 10600
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| | Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide Basic information |
| Product Name: | Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide | | Synonyms: | Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide | | CAS: | 2816108-87-7 | | MF: | C23H18Cl2F3N9O2 | | MW: | 580.35 | | EINECS: | | | Product Categories: | | | Mol File: | 2816108-87-7.mol | ![Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide Structure](CAS/20210305/GIF/2816108-87-7.gif) |
| | Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide Chemical Properties |
| Boiling point | 844.2±75.0 °C(Predicted) | | density | 1.62±0.1 g/cm3(Predicted) | | pka | 0.48±0.10(Predicted) |
| | Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide Usage And Synthesis |
| Uses | FXIa-IN-9 (compound 3f) is a potent and selective FXIa inhibitor. FXIa-IN-9 can bind with FXIa and form hydrogen bond (human FXIa Ki: 0.17 nM, rabbit FXIa Ki: 0.5 nM). FXIa-IN-9 also has anticoagulant activity, and can be used in the research of thromboembolic diseases such as atrial fibrillation, stroke, myocardial infarction, deep vein thrombosis, and pulmonary embolism[1]. | | in vivo | FXIa-IN-9 (marginal ear intravenous injection, 1.7-10 mg/kg, dosing at 20 min prior to and 40 min during the AV shunt) achieves more than 50% thrombus reduction in the rabbit arteriovenous (AV) shunt thrombosis model[1].
FXIa-IN-9 (i.v. or p.o., 1-10 mpk ) shows low clearance in rat and dog and moderate clearance in the monkey as well as good oral bioavailability[1]. | Animal Model: | Rabbit AV shunt thrombosis model[1] | | Dosage: | 1.7 mg/kg bolus + 2.0 mg/kg/h infusion, or 8.5 mg/kg bolus + 10 mg/kg/h infusion. | | Administration: | Intravenous dosing via the marginal ear vein 20 min prior to and 40 min during the AV shunt | | Result: | Showed 36.5% (1.7 mg/kg bolus + 2.0 mg/kg/h infusion) and 62.2% (8.5 mg/kg bolus + 10 mg/kg/h infusion) inhibitions in thrombus weight, respectively. |
| Animal Model: | Rat, dog, monkey (pharmacokinetic assay)[1] | | Dosage: | 1 mpk, 2 mpk (i.v.); 5 mpk, 10 mpk (p.o.) | | Administration: | Intravenous injection, oral administration. | | Result: | Pharmacokinetic profile of FXIa-IN-9 in kinds of species.
| animal species | clearance (mL/min/kg) | T1/2 (h) | Vdss (L/kg) | F% | AUC (iv) (μM?h) | AUC (po) (μM?h) | Dose iv/po (mpk) | | rat | 10.7 | 1.4 | 0.8 | 36.4 | 5.5 | 10.0 | 2/10 | | dog | 7.9 | 2.0 | 1.5 | 80.5 | 3.7 | 14.7 | 1/5 | | monkey | 25.6 | 1.0 | 1.5 | 43.0 | 1.1 | 2.5 | 1/5 |
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| | References | [1] Guozhang Xu, et al. Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J Med Chem. 2022 Jul 21. DOI:10.1021/acs.jmedchem.2c00442 |
| | Pyridine, 5-[3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(1-methyl-1H-1,2,3-triazol-5-yl)-1H-pyrazol-1-yl]propyl]-, 1-oxide Preparation Products And Raw materials |
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