| Field | Specification |
|---|---|
| CAS no. | |
| Applications | |
| Molecular weight | |
| Molecular formula | C23H18Cl2F3N9O2 |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
FXIa-IN-9 is a potent, selective inhibitor of FXIa that can bind the enzyme through hydrogen bonding, with Ki values of 0.17 nM against human FXIa and 0.5 nM against rabbit FXIa. It also shows anticoagulant activity and can be used in the research of thromboembolic diseases, including atrial fibrillation, stroke, myocardial infarction, deep vein thrombosis, and pulmonary embolism[1]. Its molecular formula is C23H18Cl2F3N9O2, with a molecular weight of 580.35 g/mol.
Physical & Chemical Properties
| CAS Number | 2816108-87-7 |
|---|---|
| Molecular Formula | C23H18Cl2F3N9O2 |
| Molecular Weight | 580.35 g/mol |
| SMILES | CN1N=NC=C1C2=CN(N=C2)C(CCOC(F)F)C3=CC=C(C=[N+]3[O-])C4=C(C=CC(Cl)=C4F)N5N=NC(Cl)=C5 |
| Signaling Pathway | Metabolic Enzyme/Protease |
| Storage | Please store the product under the recommended conditions in the Certificate of Analysis. |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Biological Activity
Activity & Target
Ki: 0.17 nM (human FXIa), 0.5 nM (rabbit FXIa)[1].
Literature Cited
Sources cited in this description and in the In Vitro & In Vivo Data tab. Peer-reviewed publications that used this product are listed under References.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with your institution's chemical hygiene plan.
In Vitro
Anticoagulant activity is shown by FXIa-IN-9, with EC1.5x values of 1.31 μM in human plasma aPTT and 1.39 μM in rabbit plasma aPTT[1]. Among human serine proteases, FXIa-IN-9 (10 μM, 5-15 min) is highly selective for FXIa, with plasma kallikrein as the exception (IC50: 0.023 μM)[1]. The plasma protein binding of FXIa-IN-9 ranges from 80.8 to 95.6%, and the pharmacological profile is as follows[1].
| property/assay | value |
| equilibrium solubility (pH 1.2; pH 6.8) | 81.0 μM; 171.6 μM |
| PPB % (mouse/rat/dog/human) | 91.2/91.6/80.8/95.6 |
| hERG inhibition (IC50) | >10 μM |
| S9 aldehyde oxidase (AO) | T1/2 > 180 min |
| hLM trapping assay | no GSH and CN adducts |
| AMES genotoxicity test | negative |
| in vitro micronucleus test | negative |
In Vivo
In the rabbit arteriovenous (AV) shunt thrombosis model, FXIa-IN-9 reduces thrombus by more than 50% when given by marginal ear intravenous injection at 1.7-10 mg/kg, 20 min before and 40 min during the AV shunt[1]. Given i.v. or p.o. at 1-10 mpk, FXIa-IN-9 shows low clearance in rat and dog, moderate clearance in monkey, and 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 |
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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