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

CAS: 918633-87-1 Cat. No.: T126300 분자식: C₉H₁₆Br₂N₅O₄P 분자량: 449.04 PubChem CID: 11984561

등급 & 순도 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

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

사양

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

DNA inhibitor

순수함

≥98%

제품 특성

ALogP

0.6

이름과 식별자

Pubchem Sid

504766868

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

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

PubChem CID

11984561

분자량

449.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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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관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 94 mg/mL (209.34 mM; Need ultrasonic and warming)
• 분자량: 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

자주 묻는 질문

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.