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Netarsudil Mesylate (AR-13324) 1422144-42-0

Netarsudil Mesylate (AR-13324) 1422144-42-0

CAS No.: 1422144-42-0

Netarsudil mesylate, the mesylate salt form of Netarsudil (formerly known as AR-13324; Rhopressa), is novel ROCK inhibit
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Netarsudil mesylate, the mesylate salt form of Netarsudil (formerly known as AR-13324; Rhopressa), is novel ROCK inhibitor with Ki of 0.2-10.3 nM. Additionally, it suppresses norepinephrine transport activity, which may lessen aqueous humor production. The FDA approved Netarsudil in 2018 to treat ocular hypertension and glaucoma.


Physicochemical Properties


Molecular Formula C30H35N3O9S2
Molecular Weight 645.74
Exact Mass 645.181
Elemental Analysis C, 55.80; H, 5.46; N, 6.51; O, 22.30; S, 9.93
CAS # 1422144-42-0
Related CAS # Netarsudil hydrochloride;1253952-02-1;AR-13324 analog mesylate; 1422144-42-0; 1254032-66-0
PubChem CID 90410375
Appearance White to yellow solid powder
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 11
Rotatable Bond Count 8
Heavy Atom Count 44
Complexity 770
Defined Atom Stereocenter Count 1
SMILES

S(C)(=O)(=O)O.S(C)(=O)(=O)O.O=C([C@@H](CN)C1C=CC(COC(C2C=CC(C)=CC=2C)=O)=CC=1)NC1C=CC2C=NC=CC=2C=1

InChi Key QQDRLKRHJOAQDC-FBHGDYMESA-N
InChi Code

InChI=1S/C28H27N3O3.2CH4O3S/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1
Chemical Name

[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methanesulfonic acid
Synonyms

AR-13324 mesylate; AR13324 mesylate; AR 13324 mesylate; AR-13324 mesylate; Netarsudil dimesylate; AR-13324; Netarsudil mesilate; Netarsudil mesylate [USAN]; UNII-VL756B1K0U; Netarsudil mesylate
HS Tariff Code 2934.99.9001
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)

Biological Activity



Solubility Data



Clathrin-IN-4 762242-59-1

Carvedilol-d3 (carvedilol d3) 1020719-25-8

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Is for research use only, not for human use. We do not sell to patients.

Targets Rho-associated protein kinas/ROCK; norepinephrine transporter/NET
ln Vitro Netarsudil has been demonstrated in prior research to be able to cause TM cells' extracellular matrix composition to alter, focal adhesions to disappear, actin stress fiber loss, and cell shape alterations.
ln Vivo Netarsudil effectively lowers intraocular pressure (IOP) in the eyes of both humans and non-human primates by primarily targeting cells in the conventional outflow tract. Furthermore, it has been demonstrated that netarsudil lowers episcleral venous pressure in rabbit eyes and increases outflow facility in non-human primate eyes[2].
Enzyme Assay Netarsudil (formerly known as AR-13324) is an inhibitor of ROCK having a Ki of 0.2-10.3 nM. Moreover, it suppresses norepinephrine transport activity, which may lessen aqueous humor production.
A total of 23 ROCK structures were found in the PDB. The maximum and minimum resolutions were 3.4 Å and 2.93 Å, respectively. Seven ROCK-I and two ROCK-II non-redundant structures were selected for the binding assay. Out of 46 compounds tested (20 isoquinolines, 15 aminofurazan, 6 benzodiazepine, 4 indazoles, and 1 amide), 34 presented a significantly higher docking score for ROCK-1, when compared to Y-27632 (p < 0.0001). All ROCKi classes presented a stronger mean docking score than Y-27632 (p < 0.0001). The frequency of compounds presenting highest docking score was higher in the isoquinoline, aminofurazan, and benzodiazepine classes for ROCK-I; and in isoquinolines and amides for ROCK-II (Supplementary Figure S2A). The top ten compounds that presented the highest mean docking scores for ROCK-I and II are shown in Supplementary Figure S2B. The isoquinoline class represented 70% of the drugs within the top ten highest docking scores, with three compounds presenting a docking score stronger than
Solubility (In Vitro)
DMSO: >10mM
Water: N/A
Ethanol: N/A
Solubility (In Vivo) Solubility in Formulation 1: ≥ 2.5 mg/mL (3.87 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 (3.87 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.
Solubility in Formulation 3: ≥ 2.5 mg/mL (3.87 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 1.5486 mL 7.7431 mL 15.4861 mL
5 mM 0.3097 mL 1.5486 mL 3.0972 mL
10 mM 0.1549 mL 0.7743 mL 1.5486 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.