2. Neuronal Signaling Anti-infection
  3. Beta-secretase SARS-CoV
  4. BACE-1/Mpro-IN-1

BACE-1/Mpro-IN-1 is a high brain-penetrant BACE-1 (IC50 = 0.26 μM) and SARS-CoV-2 Mpro (IC50 = 0.91 μM) dual inhibitor. BACE-1/Mpro-IN-1 binds to the aspartyl protease and cysteine protease as a mixed-type inhibitor. BACE-1/Mpro-IN-1 exhibits the most favorable docking score and a strong interaction profile. BACE-1/Mpro-IN-1 can be used for the study of COVID-19 exacerbated Neuroinflammation and Alzheimer’s disease.

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BACE-1/Mpro-IN-1

BACE-1/Mpro-IN-1 Chemical Structure

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BACE-1/Mpro-IN-1 Related Antibodies

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Description

BACE-1/Mpro-IN-1 is a high brain-penetrant BACE-1 (IC50 = 0.26 μM) and SARS-CoV-2 Mpro (IC50 = 0.91 μM) dual inhibitor. BACE-1/Mpro-IN-1 binds to the aspartyl protease and cysteine protease as a mixed-type inhibitor. BACE-1/Mpro-IN-1 exhibits the most favorable docking score and a strong interaction profile. BACE-1/Mpro-IN-1 can be used for the study of COVID-19 exacerbated Neuroinflammation and Alzheimer’s disease[1].

In Vitro

BACE-1/Mpro-IN-1 (Compound 6c) (0-0.52 μM) interacts with BACE1’s active site and an allosteric pocket, decreasing Vmax and also impairing substrate affinity (increased Km)[1].
BACE-1/Mpro-IN-1 exhibits π-sulfur binding affinity with Asp228 and Arg235. Hydrophilic H-bond binding affinities were observed with amino acid residues, including Thr72, Asn233, and Lys224; hydrophobic π-π interactions were observed with residues including Tyr71 and Tyr198[1].
BACE-1/Mpro-IN-1 quinoline moiety engages in π-sulfur interactions with Cys145 near the S1 sub-pocket. In S1’, Met49 and Cys145 exhibit π-sulfur interactions with the anisole and quinoline moieties; in S2, His41 participates in π-π stacking with the benzene moiety, and Gln189 forms both a hydrogen bond and π-alkyl interactions; in S3, Met165, Ala191, and Arg188 contribute to π-alkyl and π-π stacking interactions[1].
BACE-1/Mpro-IN-1's (0-100μM) binding energy is−7.6 kcal/mol, further supporting its inhibitory potential against Mpro[1].
BACE-1/Mpro-IN-1 demonstrated high BBB penetration by the parallel artificial membrane permeability assay, the Permeability (PAMPA-BBB) Pe(tested) (10−6 cm/s) is 12.74[1].

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

BACE-1/Mpro-IN-1 Related Antibodies
In Vivo

BACE-1/Mpro-IN-1 (50-750 mg/kg, oral gavage) shows good safety at low to moderate doses (≤ 150 mg/kg BW), but shows significant toxicity at high doses (≥ 350 mg/kg BW) in swiss albino mice[1].

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

Animal Model: Swiss albino mice[1].
Dosage: 50 mg/kg, 100 mg/kg, 150 mg/kg, 225 mg/kg, 350 mg/kg, 500 mg/kg, 750 mg/kg
Administration: Oral gavage
Result: At the highest dose of 750 mg/kg BW, as indicated in Table 2, all animals died within 26 min, demonstrating extreme toxicity.
At a dose of 150 mg/kg body weight (BW) or less, no animal died, and full recovery was observed within a few hours, indicating the safety of these dosages.
Molecular Weight

431.49

Formula

C28H21N3O2
SMILES

COC1=CC=C(C=C1)NC(C2=CC(C3=CC=CC=C3)=NC4=CC=C(C=C42)C5=CC=NC=C5)=O
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Room temperature in continental US; may vary elsewhere.
Storage

Please store the product under the recommended conditions in the Certificate of Analysis.
Purity & Documentation
References
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BACE-1/Mpro-IN-1 Related Classifications

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Help & FAQs
  • Do most proteins show cross-species activity?

    Species cross-reactivity must be investigated individually for each product. Many human cytokines will produce a nice response in mouse cell lines, and many mouse proteins will show activity on human cells. Other proteins may have a lower specific activity when used in the opposite species.

Keywords:

BACE-1/Mpro-IN-1Beta-secretaseSARS-CoVBACEβ-Secretase SARS coronavirusAspartyl proteaseCysteine proteaseAlzheimer's diseaseInhibitorinhibitorinhibit

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