MRT-81 is a potent antagonist of human and rodent smoothened (Smo) receptors with IC50 of 41 nM in Shh-light2 cells. MRT-81 has potent hedgehog inhibitory activity. MRT-81 could be used in cancer research.

Physicochemical Properties

Molecular Formula	C31H29N3O5S
Molecular Weight	555.64
Exact Mass	555.182
CAS #	1263132-08-6
PubChem CID	56964692
Appearance	White to light yellow solid powder
LogP	6.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	40
Complexity	831
Defined Atom Stereocenter Count	0
SMILES	C1(C2=CC=CC=C2)=CC=C(C(NC2=CC(NC(=S)NC(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CC=C2C)=O)C=C1
InChi Key	CTXQODCQOSYYDE-UHFFFAOYSA-N
InChi Code	InChI=1S/C31H29N3O5S/c1-19-10-15-24(32-31(40)34-30(36)23-16-26(37-2)28(39-4)27(17-23)38-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,40)
Chemical Name	3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamothioyl]benzamide
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	IC50: 41 nM (Shh-light2 cells Smo receptors)[1]
ln Vitro	MRT-81 inhibits the Smo agonist SAG (0.1 μM)-induced differentiation of mesenchymal pluripotent C3H10T1/2 cells into alkaline phosphatasepositive osteoblasts, with an IC50 value of 64 nM[1]. With an IC50 less than 10 nM, MRT-81 (1-1000 nM) is a strong antagonist of SAG (0.01 μM)-induced rat granule cell precursors (GCPs) proliferation[1]. In HEK-hSmo cells, MRT-81 (0, 0.1, 1, 10, 30, 100, 300, 1000 nM; 2 h; 37 °C) inhibits the binding of BODIPY-cyclopamine (5 nM) to hSmo in a dose-dependent manner, with an IC50 of 63 nM[1].
References	[1]. Acylthiourea, acylurea, and acylguanidine derivatives with potent hedgehog inhibiting activity. J Med Chem. 2012 Feb 23;55(4):1559-71.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (179.97 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.50 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	1.7997 mL	8.9986 mL	17.9973 mL
	5 mM	0.3599 mL	1.7997 mL	3.5995 mL
	10 mM	0.1800 mL	0.8999 mL	1.7997 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.