Lomeguatrib - ≥98% , CAS No.192441-08-0

CAS: 192441-08-0 Cat. No.: L125047 Fórmula: C₁₀H₈BrN₅OS Peso molecular: 326.17 Número CE: 803-287-8

GRADE & PURITY ≥98%

Synonyms

NSC787251 | NSC-787251 | 6-(4-Bromothenyloxy)-7H-purin-2-amine | 6-((4-bromothiophen-2-yl)methoxy)-9H-purin-2-amine | Lomeguatrib [INN] | S79265T71M | SMR004701339 | 2-Amino-6-[(4-bromo-2-thienyl)methoxy]-9H-purine | HY-13668 | Lomeguatrib, >=98% (HPLC) |

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Lomeguatrib is a potent inhibitor of O6-alkylguanine-DNA-alkyltransferase with IC50 of 5 nM.
A monosaccharide-linked inhibitor of MGMT.

Specifications

Sinónimos

NSC787251 | NSC-787251 | 6-(4-Bromothenyloxy)-7H-purin-2-amine | 6-((4-bromothiophen-2-yl)methoxy)-9H-purin-2-amine | Lomeguatrib [INN] | S79265T71M | SMR004701339 | 2-Amino-6-[(4-bromo-2-thienyl)methoxy]-9H-purine | HY-13668 | Lomeguatrib, >=98% (HPLC) |

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Lomequartrib is an inhibitor of O6 methylguanin-DNA methyltransferase (MGMT) with an IC50 value of 0.009 μM in cell-free extracts from HeLa S3 cells.Potent O 6 -methylguanine-DNA methyltransferase (MGMT) inhibitor (IC 50 = 9 nM). Inhibits recombinant huma

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508815916

Sorrisos canónicos

C1=C(SC=C1Br)COC2=NC(=NC3=C2NC=N3)N

IUPAC Name

6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine

InChIKey

JUJPKFNFCWJBCX-UHFFFAOYSA-N

INCHI

1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)

SMILES isoméricas

C1=C(SC=C1Br)COC2=NC(=NC3=C2NC=N3)N

WGK Alemanha

3

RTECS

UO7420000

Peso molecular

326.17

Reaxy-Rn

26263521

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26263521&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: Aminopyrimidines and derivatives Alkyl aryl ethers Aryl bromides Thiophenes Imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hypoxanthine - Alkyl aryl ether - Aminopyrimidine - Aryl bromide - Aryl halide - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Thiophene - Azacycle - Ether - Organobromide - Organohalogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Alvos associados (humanos)

MGMT Tchem Methylated-DNA--protein-cysteine methyltransferase (2 Activities)

Discover Target: MGMT

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

MGMT Tchem 6-O-methylguanine-DNA methyltransferase (451 Activities)

Discover Target: MGMT

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO (100 mM).
• Peso molecular: 326.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 324.963 Da
• Monoisotopic Mass: 324.963 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 299.000
• 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