Deferasirox - ≥99% , Iron chelating agent, CAS No.201530-41-8, Iron chelating agent

CAS: 201530-41-8 Cat. No.: D126658 Peso molecular: 373.36 Número EC: 685-491-5

GRADE & PURITY ≥99%

Synonyms

Exjade | ICL 670 | 4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid | Deferasirox 100 microg/mL in Acetonitrile | Deferasorox | Deferasirox (Exjade) | Q2838752 | Deferasirox Oral Granules | FT-0601564 | BOFQWVMAQOTZIW-UHFFFAOYSA-N | DEFERASI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Deferasirox(Exjade) is a rationally-designed oral iron chelator. Its main use is to reduce chronic iron overload in patients who are receiving long-term blood transfusions for conditions such as beta-thalassemia and other chronic anemias. The half-life of deferasirox is between 8 and 16 hours allowing once a day dosing
A tridentate chelator that binds iron with high affinity

Specifications

Sinónimos

Exjade | ICL 670 | 4-(3, 5-Bis(2-hydroxyphenyl)-1H-1, 2, 4-triazol-1-yl)benzoic acid | Deferasirox 100 microg/mL in Acetonitrile | Deferasorox | Deferasirox (Exjade) | Q2838752 | Deferasirox Oral Granules | FT-0601564 | BOFQWVMAQOTZIW-UHFFFAOYSA-N | DEFERASI

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Tridentate iron chelator that is orally active.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

CHELATING AGENT

Mecanismo de acción

Iron chelating agent

Pureza

≥99%

Propiedades del producto

• ALogP: 3.8

Nombres e identificadores

• Pubchem Sid: 504757860
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757860
• Sonrisas canónicas: C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
• IUPAC Name: 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
• InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
• INCHI: 1S/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)
• Isómeros SMILES: C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
• Peso molecular: 373.36
• Reaxy-Rn: 8442898
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8442898&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• External Descriptors: monocarboxylic acid - phenols - benzoic acids - triazoles

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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TF Tbio Serotransferrin (88 Activities)

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KCND3 Tclin Voltage-gated potassium channel subunit Kv4.3 (100 Activities)

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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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Homo sapiens (32628 Activities)

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DLD-1 (17511 Activities)

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HL-60 (67320 Activities)

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SK-N-MC (815 Activities)

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SW480 (6023 Activities)

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MIA PaCa-2 (5949 Activities)

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HEK293 (82097 Activities)

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NCI-H460 (60772 Activities)

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KYSE-150 cell line (174 Activities)

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MDA-MB-231 (73002 Activities)

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BLVRB Tbio Flavin reductase (40 Activities)

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ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)

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KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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MDCK (10148 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (<1 mg/ml at 25 °C), DMSO (75 mg/ml at 25 °C), ethanol (2 mg/ml at 25 °C), methanol, and ethyl acetate.
• Sensibilidad: Air Sensitive,Heat Sensitive
• Punto de fusión (°C): 262 °C
• Peso molecular: 373.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 373.106 Da
• Monoisotopic Mass: 373.106 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Liu Peng, Wang Qiang, Li Kuan, Bi Bo, Wen Ying-Fei, Qiu Miao-Juan, Zhao Jing, Li Bin-Bin, Zhang Chang-Hua, He Yu-Long.  (2022)  A DFX-based iron nanochelator for cancer therapy.  Frontiers in Bioengineering and Biotechnology,      [PMID:36518196] [10.3389/fbioe.2022.1078137]

2. Chen-Fang Miao, Xian-Zhong Guo, Xin-Tian Zhang, Yin-Ning Lin, Wen-Di Han, Zheng-Jun Huang, Shao-Huang Weng.  (2021)  Ratiometric fluorescence assay based on carbon dots and Cu2+-catalyzed oxidation of O-phenylenediamine for the effective detection of deferasirox.  RSC Advances,  11  (55): (34525-34532).  [PMID:35494749] [10.1039/D1RA07078A]

3. Wendi Han, Chenfang Miao, Xintian Zhang, Yinning Lin, Xiaoli Hao, Zhengjun Huang, Shaohuang Weng, Xinhua Lin, Xianzhong Guo, Jianyong Huang.  (2021)  A signal-off fluorescent strategy for deferasirox effective detection using carbon dots as probe and Cu2+ as medium.  ANALYTICA CHIMICA ACTA,      [PMID:34535261] [10.1016/j.aca.2021.338853]

4. Hongting Liu, Xichu Zhang, Fangchun Ding, Jingfang Pan, Hanxiang Zhu, Zhanwei Zhou, Minjie Sun.  (2025)  YTHDF1-targeting nanoassembly reverses tumoral immune evasion through epigenetics and cell cycle modulation.  JOURNAL OF CONTROLLED RELEASE,      [PMID:40010410] [10.1016/j.jconrel.2025.02.070]

5. Zhengning Yang, Zhongxuan Meng, Shangyuan Liu, Yuxin Chen, Xuhong Gan, Zi‑Mei Zhang, Xiaoshan Luo, Jiahong Yan, Huijin Chen, Danqing Huang, Lihong Huang, Xiaomin Zeng, Wenyu Ma, Jun Liu, Linlin Wang, Haotian Huang, Xinyi Yang, Mei Hu, Lin Chen, Hongli Du, Qibin Leng, Li Qiu, Xiaoling Wang.  (2025)  LTO1 and YAE1 regulate MHC-I expression via nonsense-mediated RNA decay in tumor cells.  Journal for ImmunoTherapy of Cancer,  13  (9): (e011893).  [PMID:40987494] [10.1136/jitc-2025-011893]