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.
For research use only. We do not sell to patients.
- Formula: C28H21N3O2
- Molecular Weight:431.49
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Storage:
Please store the product under the recommended conditions in the Certificate of Analysis.
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
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Biological Activity
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Chemical Information
- Purity & Documentation
- References
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Help & FAQs
Biological Activity
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.
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
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Animal Model:Swiss albino mice[1].
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Dosage:50 mg/kg, 100 mg/kg, 150 mg/kg, 225 mg/kg, 350 mg/kg, 500 mg/kg, 750 mg/kg
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Administration:Oral gavage
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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.
Chemical Information
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Molecular Weight 431.49
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Formula C28H21N3O2
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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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Shipping
Room temperature in continental US; may vary elsewhere.
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Storage
Please store the product under the recommended conditions in the Certificate of Analysis.
Purity & Documentation
References
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
BACE-1/Mpro-IN-1 Related Classifications
HY-178374 Related Classifications
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