CID-4694321 (also known as ML-266; ML266; CID-4694321) is a novel and potent activator of GCase (glucocerebrosidase) with the potential to be used for treating Gaucher disease.

Physicochemical Properties

Molecular Formula	C24H22BRN3O4
Molecular Weight	496.361
Exact Mass	495.079
Elemental Analysis	C, 58.08; H, 4.47; Br, 16.10; N, 8.47; O, 12.89
CAS #	1462267-08-8
PubChem CID	46943215
Appearance	White to off-white solid powder
Density	1.4±0.1 g/cm3
Boiling Point	724.2±60.0 °C at 760 mmHg
Flash Point	391.8±32.9 °C
Vapour Pressure	0.0±2.3 mmHg at 25°C
Index of Refraction	1.659
LogP	3.47
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	32
Complexity	633
Defined Atom Stereocenter Count	0
SMILES	BrC1C=CC(=CC=1)NC(COC1=CC=CC=C1C(NCC(N(C)C1C=CC=CC=1)=O)=O)=O
InChi Key	VAPWBKACLHRZBZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C24H22BrN3O4/c1-28(19-7-3-2-4-8-19)23(30)15-26-24(31)20-9-5-6-10-21(20)32-16-22(29)27-18-13-11-17(25)12-14-18/h2-14H,15-16H2,1H3,(H,26,31)(H,27,29)
Chemical Name	2-(2-((4-Bromophenyl)amino)-2-oxoethoxy)-N-(2-(methyl(phenyl)amino)-2-oxoethyl)benzamide
Synonyms	ML 266 CID-46943215ML266 CID 46943215 ML-266 CID46943215
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

References

Discovery, SAR, and Biological Evaluation of Non-inhibitory Chaperones of Glucocerebrosidase. 2012 Mar 27 [updated 2013 Mar 7].

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~251.84 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.19 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 (4.19 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	2.0147 mL	10.0733 mL	20.1467 mL
	5 mM	0.4029 mL	2.0147 mL	4.0293 mL
	10 mM	0.2015 mL	1.0073 mL	2.0147 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.