TH-302 - Moligand™, 10mM in DMSO , DNA inhibitor, CAS No.918633-87-1, DNA inhibitor

CAS: 918633-87-1 Cat. No.: T426926 分子式: C₉H₁₆Br₂N₅O₄P 分子量: 449.04 PubChem CID: 11984561

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

HAP-302 | SB17116 | (1-METHYL-2-NITRO-1H-IMIDAZOLE-5-YL)METHYL N,N'-BIS(2-BROMOETHYL) DIAMIDOPHOSPHATE | EX-A1740 | UNII-8A9RZ3HN8W | HY-10535 | n,n'-bis(2-bromoethyl)phosphorodiamidic acid (1-methyl-2-nitro-1h-imidazol-5-yl)methyl ester | AC-29025 | TH30

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Evofosfamide (TH-302) is a hypoxia-activated prodrug with IC50 of 10 μM and 1000 μM in hypoxia (N2) and normoxia (21% O2), respectively.

Specifications

同義語

HAP-302 | SB17116 | (1-METHYL-2-NITRO-1H-IMIDAZOLE-5-YL)METHYL N,N'-BIS(2-BROMOETHYL) DIAMIDOPHOSPHATE | EX-A1740 | UNII-8A9RZ3HN8W | HY-10535 | n,n'-bis(2-bromoethyl)phosphorodiamidic acid (1-methyl-2-nitro-1h-imidazol-5-yl)methyl ester | AC-29025 | TH30

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

TH-302 is a newly developed antineoplastic drug which represents a potential new class of tumor selective hypoxia-activated prodrugs (HAPs).

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

DNA inhibitor

製品の性質

• ALogP: 0.6

名前と識別子

• カノニカル・スマイル: CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr
• IUPAC Name: 2-bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine
• InChIKey: UGJWRPJDTDGERK-UHFFFAOYSA-N
• INCHI: 1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)
• 異性体SMILES: CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr
• PubChem CID: 11984561
• 分子量: 449.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,5-trisubstituted imidazoles
• Alternative Parents: Nitroaromatic compounds Phosphoric monoester diamides Phosphate esters N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Organic oxides Organobromides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Phosphoric monoester diamide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Organic phosphoric acid amide - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Alkyl bromide - Alkyl halide - Organic salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1,2,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 5.
• External Descriptors: Not available

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

関連ターゲット（人間）

ENO1 Tchem Alpha-enolase (2 Activities)

Discover Target: ENO1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ENO1 Tchem Alpha enolase (27 Activities)

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DU-145 (51482 Activities)

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MDA-MB-468 (9477 Activities)

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PC-3 (62116 Activities)

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MIA PaCa-2 (5949 Activities)

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NCI-H460 (60772 Activities)

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SW-620 (52400 Activities)

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Liver (3974 Activities)

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H-EMC-SS (104 Activities)

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関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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作用メカニズム

化学的性質と物理的性質

• 分子量: 449.040 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 448.929 Da
• Monoisotopic Mass: 446.931 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 374.000
• 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

参考文献

1. Chengcai He, Ye Zhang, Xiaozhen Liu, Chengmu Yu, Jie Lv, Yulong Lin, Lianmei Zhao, Meng Li.  (2025)  Self-amplifying hypoxia cascade in covalent organic framework/metal organic framework nanoreactors for synergistic cancer therapy.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41353990] [10.1016/j.jcis.2025.139602]

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 918633-87-1, the molecular formula is C9H16Br2N5O4P, and the molecular weight is 449.04 g/mol. InChIKey UGJWRPJDTDGERK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.