2,4-Difluorophenylethynylcobalamin

2,4-Difluorophenylethynylcobalamin is a potential B12 antivitamin via binding to human B12 -processing enzyme CblC with high affinity (KD=130 nm) . 2,4-Difluorophenylethynylcobalamin withstood tailoring by CblC, and stabilizes the ternary complex with the cosubstrate glutathione (GSH) [1]. 2,4-Difluorophenylethynylcobalamin is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Product Specifications

CAS Number

[2101750-19-8]

Product Name Alternative

F2PhEtyCbl

UNSPSC

12352005

Target

E1/E2/E3 Enzyme

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/2-4-difluorophenylethynylcobalamin.html

Purity

99.73

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

C[C@]1([C@](C)2CC(N)=O)[N]([Co+3]([N-]3[C@]1([H])[C@@H]4CC(N)=O)([N](C([C@](C)5CC(N)=O)=C6C)=C7[C@H]5CCC(N)=O)([N](C(C(C)8C)=C7)=C([C@H]8CCC(N)=O)C(C)=C3[C@@]4(CCC(NC[C@H]9C)=O)C)([N](C%10=C%11)=CN([C@@H](O[C@@H]%12CO)[C@]([C@@H]%12O[P]([O-])(O9)=O)([H])O)C%10=CC(C)=C%11C)[C-]#CC(C=CC(F)=C%13)=C%13F)=C6[C@H]2CCC(N)=O

Molecular Formula

C70H91CoF2N13O14P

Molecular Weight

1466.45

References & Citations

[1]Ruetz M, et al. Antivitamin B12 Inhibition of the Human B12 -Processing Enzyme CblC: Crystal Structure of an Inactive Ternary Complex with Glutathione as the Cosubstrate. Angew Chem Int Ed Engl. 2017 Jun 19;56 (26) :7387-7392.