MRT-83 (HCl) is a potent antagonist of Smoothened (Smo) receptors. MRT-83 (HCl) inhibits the Hedgehog (Hh) signaling pathway and the binding of BODIPY-cyclopamine to human Smo. MRT-83 (HCl) may be used for studying cancer diseases.

Physicochemical Properties

Molecular Formula	C31H31CLN4O5
Molecular Weight	575.054646730423
Exact Mass	574.198
CAS #	1359944-60-7
Related CAS #	MRT-83;1263131-92-5
PubChem CID	145986773
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	41
Complexity	841
Defined Atom Stereocenter Count	0
SMILES	Cl.O(C)C1C(=CC(C(N/C(/N)=N/C2C=CC(C)=C(C=2)NC(C2C=CC(=CC=2)C2C=CC=CC=2)=O)=O)=CC=1OC)OC
InChi Key	ZOQUUTBPNBYISX-UHFFFAOYSA-N
InChi Code	InChI=1S/C31H30N4O5.ClH/c1-19-10-15-24(33-31(32)35-30(37)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)34-29(36)22-13-11-21(12-14-22)20-8-6-5-7-9-20;/h5-18H,1-4H3,(H,34,36)(H3,32,33,35,37);1H
Chemical Name	3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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	MRT-83 (hydrochloride) (compound 86) had an IC50 of 15 and 11 nM in bioactivity tests in Shh-light2 and C3H10T1/2 cells, respectively [1].
References	[1]. Acylthiourea, acylurea, and acylguanidine derivatives with potent hedgehog inhibiting activity. J Med Chem. 2012;55(4):1559-1571.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~434.74 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.62 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 (3.62 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 (3.62 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	1.7390 mL	8.6949 mL	17.3898 mL
	5 mM	0.3478 mL	1.7390 mL	3.4780 mL
	10 mM	0.1739 mL	0.8695 mL	1.7390 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.