Deferasirox

1. Introduction of Deferasirox

Deferasirox, with the IUPAC name of 4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, is one kind of white or pale yellow powder which is a rationally-designed oral iron chelator. The product's categories are Chelating Agent (iron); Aromatics Compounds; Aromatics; Chelating Agents & Ligands; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals.

2. Properties of Deferasirox

The other characteristics of Deferasirox can be summarized as: (1)ACD/LogP: 5.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 517; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 856; (8)ACD/KOC (pH 7.4): 35; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6 ; (12)Index of Refraction: 1.699; (13)Molar Refractivity: 102.604 cm³; (14)Molar Volume: 265.779 cm³; (15)Polarizability: 40.675×10^-24 cm³; (16)Surface Tension: 60.846 dyne/cm; (17)Enthalpy of Vaporization: 103.723 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 23; (21)Exact Mass: 373.106256; (22)MonoIsotopic Mass: 373.106256; (23)Topological Polar Surface Area: 98.7; (24)Heavy Atom Count: 28; (25)Complexity: 912.

3. Structure Descriptors of Deferasirox

You could convert the following datas into the molecular structure:
1). SMILES:OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
2). InChI:InChI=1/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) 
3). InChIKey:BOFQWVMAQOTZIW-UHFFFAOYAQ

4. Preparation of Deferasirox

Preparation of Deferasirox: It can be obtained by salicylic acid, salicylamide and 4-hydrazinobenzoic acid.

5. Use of Deferasirox

Uses of Deferasirox: It is mainly used to reduce chronic iron overload in patients who are receiving long-term blood transfusions for conditions such as beta-thalassemia and other chronic anemias.