GSK717 is a potent and specific NOD2 (nucleotide-binding oligomerization domain 2) inhibitor. GSK717 inhibits muramyl dipeptide (MDP)-induced NOD2-mediated signaling and inhibits IL-8 secretion in MDP-stimulated HEK293/hNOD2 cells with IC50 of 400 nM.

Physicochemical Properties

Molecular Formula	C28H28N4O2
Molecular Weight	452.547526359558
Exact Mass	452.221
CAS #	1595278-21-9
PubChem CID	102369397
Appearance	White to off-white solid powder
LogP	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	34
Complexity	709
Defined Atom Stereocenter Count	0
SMILES	O=C(CN1C2C=CC=CC=2N=C1CCN(C(C1C=CC=CC=1)=O)C)NC1C=CC2=C(C=1)CCC2
InChi Key	YDOATJUIIFWTKQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H28N4O2/c1-31(28(34)21-8-3-2-4-9-21)17-16-26-30-24-12-5-6-13-25(24)32(26)19-27(33)29-23-15-14-20-10-7-11-22(20)18-23/h2-6,8-9,12-15,18H,7,10-11,16-17,19H2,1H3,(H,29,33)
Chemical Name	N-[2-[1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-N-methylbenzamide
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	NOD2
ln Vitro	GSK717 prevents NOD2 and TLR2 from working together. NOD1, TNFR1, and TLR2-mediated responses are unaffected by GSK717. Primary human monocytes activated with MDP produce less IL-8, IL-6, TNFα, and IL-1β when GSK717 (5 μM) is present [1].
References	[1]. Identification of benzimidazole diamides as selective inhibitors of the nucleotide-binding oligomerization domain 2 (NOD2) signaling pathway. PLoS One. 2013;8(8):e69619. Published 2013 Aug 1.

Solubility Data

Solubility (In Vitro)

DMSO: 250 mg/mL (552.43 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.60 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 20.8 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: ≥ 2.08 mg/mL (4.60 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 20.8 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: ≥ 2.08 mg/mL (4.60 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 20.8 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	2.2097 mL	11.0485 mL	22.0970 mL
	5 mM	0.4419 mL	2.2097 mL	4.4194 mL
	10 mM	0.2210 mL	1.1049 mL	2.2097 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.