TLR7/8-IN-1 is an inhibitor of TLR7/TLR8, found in patent WO2019220390, compound 2b. TLR7/8-IN-1 may be utilized in the study of autoimmunity.

Physicochemical Properties

Molecular Formula	C29H40N8O2
Molecular Weight	532.68
Exact Mass	532.327
CAS #	2205095-75-4
PubChem CID	134330557
Appearance	White to off-white solid powder
LogP	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	39
Complexity	895
Defined Atom Stereocenter Count	1
SMILES	C(N1N=C(C)C2CN(C3C=C(C)N=C4N(C)N=CC=34)CCC1=2)C12CCC(NC([C@H]3NCCOC3)=O)(CC1)CC2
InChi Key	OXDQXRVWDYGAHX-SAVAPUMLSA-N
InChi Code	InChI=1S/C29H40N8O2/c1-19-14-25(21-15-31-35(3)26(21)32-19)36-12-4-24-22(16-36)20(2)34-37(24)18-28-5-8-29(9-6-28,10-7-28)33-27(38)23-17-39-13-11-30-23/h14-15,23,30H,4-13,16-18H2,1-3H3,(H,33,38)/t23-,28?,29?/m0/s1
Chemical Name	(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
Synonyms	MHV370; MHV-370
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

ln Vitro	TLR7/8-IN-1 is an inhibitor of TLR7/TLR8 that is crystalline. Autoimmune illness research can benefit from the usage of TLR7/8-IN-1 [1].
References	[1]. WO2019220390.

Solubility Data

Solubility (In Vitro)

DMSO : ~12.5 mg/mL (~23.47 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (2.35 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 12.5 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: ≥ 1.25 mg/mL (2.35 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 12.5 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: ≥ 1.25 mg/mL (2.35 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 12.5 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	1.8773 mL	9.3865 mL	18.7730 mL
	5 mM	0.3755 mL	1.8773 mL	3.7546 mL
	10 mM	0.1877 mL	0.9386 mL	1.8773 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.