TH-302 - Moligand™, ≥98% , DNA inhibitor, CAS No.918633-87-1, DNA inhibitor

CAS: 918633-87-1 Cat. No.: T126300 Fórmula: C₉H₁₆Br₂N₅O₄P Peso molecular: 449.04 PubChem CID: 11984561

CALIDAD & PUREZA Moligand™, ≥98%

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

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

La Evofosfamida (TH-302) es un profármaco activado por hipoxia con IC50 de 10 μM y 1000 μM en hipoxia (N2) y normoxia (21% O2), respectivamente.

Especificaciones

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

El TH-302 es un fármaco antineoplásico de reciente desarrollo que representa una nueva clase potencial de profármacos activados por hipoxia (HAP) selectivos para tumores.

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

DNA inhibitor

Pureza

≥98%

Propiedades del producto

ALogP

0.6

Nombres e identificadores

Pubchem Sid

504766868

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766868

Sonrisas canónicas

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)

Isómeros SMILES

CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr

PubChem CID

11984561

Peso molecular

449.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Discover Target: ENO1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DU-145 (51482 Activities)

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HT-29 (80576 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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Objetivos asociados (no humanos)

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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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 94 mg/mL (209.34 mM; Need ultrasonic and warming)
• Peso molecular: 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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.