Lumefantrine-d9 is the deuterium labelled form of Lumefantrine. Lumefantrine is an antimalarial drug used in combination with Artemether as a first- and second-line antimalarial drug.

Physicochemical Properties

Molecular Formula	C30H32CL3NO
Molecular Weight	538.00
Exact Mass	536.211
CAS #	2477594-24-2
Related CAS #	Lumefantrine;82186-77-4;Lumefantrine-d18;1185240-53-2
PubChem CID	76973900
Appearance	Light yellow to yellow solid powder
LogP	8.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Heavy Atom Count	35
Complexity	671
Defined Atom Stereocenter Count	0
SMILES	C(C(N(CCCC)CC(C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C/2=C/C1C=CC(Cl)=CC=1)O)([2H])[2H])([2H])([2H])C([2H])(C([2H])([2H])[2H])[2H]
InChi Key	DYLGFOYVTXJFJP-BWOMUDRSSA-N
InChi Code	InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-/i1D3,3D2,5D2,13D2
Chemical Name	2-[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)amino]-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
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	Plasmodium
ln Vitro	Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
References	[1]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216. [2]. Artesunate-amodiaquine versus artemether-lumefantrine for the treatment of acute uncomplicated malaria in Congolese children under 10 years old living in a suburban area: a randomized study. Malar J. 2015 Oct 29;14(1):423.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~92.94 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (2.32 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.8587 mL	9.2937 mL	18.5874 mL
	5 mM	0.3717 mL	1.8587 mL	3.7175 mL
	10 mM	0.1859 mL	0.9294 mL	1.8587 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.