Ablukast (Ro 23-3544) is a novel and potent leuktriene receptor antagonist with anti-asthmatic effects. It successfully lessens bronchoconstriction brought on by LTC4 and antigens.

Physicochemical Properties

Molecular Formula	C28H34O8
Molecular Weight	498.57
Exact Mass	498.225
Elemental Analysis	C, 67.45; H, 6.87; O, 25.67
CAS #	96566-25-5
Related CAS #	96686-71-4 (S-isomer); 96686-73-6 (R-isomer); 96565-55-8 (sodium); 96566-25-5 (free acid)
PubChem CID	57109
Appearance	White to off-white solid powder
Density	1.219g/cm3
Boiling Point	730.8ºC at 760mmHg
Flash Point	240.9ºC
Index of Refraction	1.567
LogP	5.156
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Heavy Atom Count	36
Complexity	739
Defined Atom Stereocenter Count	0
SMILES	O=C(C1CCC2=CC(C(C)=O)=C(OCCCCCOC3=CC=C(C(C)=O)C(O)=C3CCC)C=C2O1)O
InChi Key	FGGYJWZYDAROFF-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
Chemical Name	6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
Synonyms	Ro-23-3544; Ro23-3544; Ablukast; Ro 23-3544/000; Ro 23-3544; Ro 233544; Ro-233544; Ro233544
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	LTD4
ln Vitro	Ablukast (Ro 23-3544) is evaluated for its ability to mitigate allergic contact dermatitis caused by dinitrofluorobenzene (DNFB) and irritant contact dermatitis caused by croton oil in mouse ears. Treatment for dermatitis elicited within a few days and continued for up to five days after that was moderately effective in suppressing dose-dependent ear swelling caused by DNFB. The DNFB-induced ear swelling during the first 48 hours following elicitation is significantly reduced after daily pre-treatment of the ears for one week[2].
ln Vivo	Ablukast (Ro 23-3544) is evaluated for its ability to mitigate allergic contact dermatitis caused by dinitrofluorobenzene (DNFB) and irritant contact dermatitis caused by croton oil in mouse ears. Treatment for dermatitis elicited within a few days and continued for up to five days after that was moderately effective in suppressing dose-dependent ear swelling caused by DNFB. The DNFB-induced ear swelling during the first 48 hours following elicitation is significantly reduced after daily pre-treatment of the ears for one week[2].
Animal Protocol	Female BALB/c mice Concentrations of 0.1 , 0.5 , 1.0 and 5.0 % of Ablukast Applied to one of the pretreated ears 1 h after elicitation and at 24 h intervals on the following 4 days; three times daily
References	[1]. Pharmacological profile of Ro 23-3544, a new aerosol active leukotriene receptor antagonist. Adv Prostaglandin Thromboxane Leukot Res. 1987;17A:512-8. [2]. Studies on the role of leukotrienes in murine allergic and irritant contact dermatitis. Br J Dermatol. 1988 Jan;118(1):1-6. [3]. Pyrrolopyrimidines as phosphodiesterase VII inhibitors. US7498334B2.
Additional Infomation	Ablukast is an aromatic ketone.

Solubility Data

Solubility (In Vitro)

DMSO: ~100 mg/mL (~200.6 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (5.01 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 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 2: ≥ 2.5 mg/mL (5.01 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	2.0057 mL	10.0287 mL	20.0574 mL
	5 mM	0.4011 mL	2.0057 mL	4.0115 mL
	10 mM	0.2006 mL	1.0029 mL	2.0057 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.