R-10015 is a broad-spectrum antiviral compound that treats HIV infection. It binds to the ATP-binding pocket and inhibits LIM domain kinase (LIMK) with a potent and selective manner, with an IC50 of 38 nM for human LIMK1.

Physicochemical Properties

Molecular Formula	C20H19CLN6O2
Molecular Weight	410.856862306595
Exact Mass	410.125
Elemental Analysis	C, 58.47; H, 4.66; Cl, 8.63; N, 20.46; O, 7.79
CAS #	2097938-51-5
Related CAS #	2097938-51-5
PubChem CID	129896912
Appearance	Off-white to pink solid powder
LogP	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	29
Complexity	604
Defined Atom Stereocenter Count	0
InChi Key	MGRJCGXCUUCOQG-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H19ClN6O2/c1-29-20(28)12-2-3-14-15(8-12)26-17(25-14)11-4-6-27(7-5-11)19-16-13(21)9-22-18(16)23-10-24-19/h2-3,8-11H,4-7H2,1H3,(H,25,26)(H,22,23,24)
Chemical Name	methyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
Synonyms	R10015; R-10015; R 10015
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

Targets	human LIMK1 (IC50 = 38 nM)
ln Vitro	R-10015 (100 μM; 0-4 hours) directly prevents cofilin phosphorylation in CEM-SS T cells by inhibiting LIM kinase[1]. R-10015 prevents nuclear migration, virion release, and HIV-1 DNA synthesis[1]. R-10015 inhibits a number of viruses, such as herpes simplex virus 1 (HSV-1), Venezuelan equine encephalitis virus (VEEV), Rift Valley fever virus (RVFV), and Zaire ebolavirus (EBOV)[1].
ln Vivo	R-10015 (10 mg/kg; i.p.) shows no signs of toxicity. The outcome raises the prospect of using LIMK inhibitors for a brief period of time to prevent viral infections[1].
Cell Assay	Cell Line: CEM-SS T cells Concentration: 100 μM Incubation Time: 0 hour,0.5 hour,1 hour,2 hours,4 hours Result: Inhibited cofilin phosphorylation directly through blocking LIM kinase in CEM-SS T cells.
Animal Protocol	6-8 weeks female C3H/HeN mice[1] 10 mg/kg Intraperitoneal injection
References	[1]. Discovery of Novel Small-Molecule Inhibitors of LIM Domain Kinase for Inhibiting HIV-1. J Virol. 2017 Jun 9;91(13). pii: e02418-16.

Solubility Data

Solubility (In Vitro)

DMSO: 62.5~82 mg/mL (199.6~152.1 mM) Water ˂1 mg/mL Ethanol: ~10 mg/mL (24.3 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (12.17 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 50.0 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: ≥ 5 mg/mL (12.17 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 50.0 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: ≥ 5 mg/mL (12.17 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 50.0 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	2.4339 mL	12.1696 mL	24.3392 mL
	5 mM	0.4868 mL	2.4339 mL	4.8678 mL
	10 mM	0.2434 mL	1.2170 mL	2.4339 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.