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Cat. No.: HY-187058

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MDL-104168

MDL-104168 is a macrocyclic peptide mimetic HIV protease inhibitor (human IC₅₀: 2 nM; K_i: 20 nM). MDL-104168 can be used for the research of human immunodeficiency virus infection.

For research use only. We do not sell to patients.

CAS No.: 158268-42-9
Formula: C₂₇H₃₀F₂N₄O₆
Molecular Weight:544.56

Storage:

Please store the product under the recommended conditions in the Certificate of Analysis.

MDL-104168 Chemical Structure

CAS No.: 158268-42-9

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Use of MCE Products

Strong Fluorescence Signal / Multi-Disciplinary Applications / High Fluorescence Specificity

Biological Activity
- Description
- In Vitro
Chemical Information
Purity & Documentation
References
Calculators
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Biological Activity

Description

MDL-104168 is a macrocyclic peptide mimetic HIV protease inhibitor (human IC₅₀: 2 nM; K_i: 20 nM). MDL-104168 can be used for the research of human immunodeficiency virus infection^[1]^[2].

In Vitro

MDL-104168 (compound 69), a macrocyclic HIV protease inhibitor with a difluorostatone mimetic, inhibits purified HIV protease with a K_i of 20 nM and exhibits cell-based antiviral activity with an IC₅₀ of 2 nM^[1].
MDL-104168 (compound 8) (1 h) inhibits recombinant HIV-1 protease with a K_i of 20 nM^[2].
MDL-104168 contains a difluorostatone moiety that achieves binding by situating fluorine atoms at hydrogen-bonding distances from the carboxylates of catalytic aspartyl residues, mimicking the key intermediate arising during the rate-limiting stage of substrate hydrolysis^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Chemical Information

CAS No. 158268-42-9
Molecular Weight 544.56
Formula C₂₇H₃₀F₂N₄O₆
SMILES

C(C(C(NCC1=CC=CC=C1)=O)(F)F)(=O)[C@@H]2CC=3C=CC(=CC3)OCC(=O)NCC(=O)N[C@@H]([C@@H](C)C)C(=O)N2
Shipping

Room temperature in continental US; may vary elsewhere.
Storage

Please store the product under the recommended conditions in the Certificate of Analysis.

Purity & Documentation

Handling Instructions (2659 KB)

References

[1]. Neshat Rozatian, et al. Fluorine-containing macrocyclic peptides and peptidomimetics. Org. Chem. Front. 2025; 12 (17): 4871–4895.

[2]. Podlogar BL, et al. Design, synthesis, and conformational analysis of a novel macrocyclic HIV-protease inhibitor. Journal of medicinal chemistry. 1994 Oct 28;37(22):3684-92. [Content Brief]

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Help & FAQs

How should lyophilized recombinant proteins be reconstituted and stored?

1. Before opening the cap, centrifuge the vial at 13000 rpm for 20-30 seconds. This step will ensure that any lyophilized powder that may have adhered to the cap or walls is collected at the bottom of the vial, minimizing the risk of product loss.

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100 mg

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