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Cat. No.: HY-138671

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DprE1-IN-4

DprE1-IN-4 is a potent and orally active noncovalent DprE1 inhibitor with an IC50 of 0.90 μg/mL. DprE1-IN-4 exhibits potent in vitro activity against M. tuberculosis H37Rv and drug-resistant tuberculosis strain with MIC values of 0.12 μg/mL and 0.24 μg/mL, respectively. DprE1-IN-4 displays acceptable pharmacokinetic property and shows significant bactericidal activity in an acute mouse model of tuberculosis.

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

CAS No.: 2419160-96-4
Formula: C₂₀H₂₁N₃O₅S
Molecular Weight:415.46

Storage:

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

Data Sheet (275 KB)

DprE1-IN-4 Chemical Structure

CAS No.: 2419160-96-4

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Use of MCE Products

Fluorescent Dye

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

Biological Activity
- Description
- IC₅₀ & Target
- Cellular Effect
- In Vitro
- In Vivo
Chemical Information
Purity & Documentation
References
Calculators
Help & FAQs
Classifications
Bioz

Biological Activity

Description

IC₅₀ & Target

IC50: 0.9±0.2 μg/mL (DprE1)[1]

Cellular Effect

Cell Line	Type	Value	Description	References
HepG2	IC₅₀	>64 μg/mL Compound: 25a	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay Cytotoxicity against human HepG2 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay	[PMID: 33852302]
Vero	IC₅₀	>64 μg/mL Compound: 25a	Cytotoxicity against African green monkey Vero cells assessed as reduction in cell viability measured after 48 hrs by MTT assay Cytotoxicity against African green monkey Vero cells assessed as reduction in cell viability measured after 48 hrs by MTT assay	[PMID: 33852302]
Vero	IC₅₀	>64 μg/mL Compound: 25a	Cytotoxicity against African green monkey Vero cells measured by MTT assay Cytotoxicity against African green monkey Vero cells measured by MTT assay	[PMID: 35101648]

In Vitro

DprE1-IN-4 displays potent activity against?M. tuberculosis, it is against isolated clinical strains H37Rv, 13946a, 14862b and PBTZ169-resistant strain with MIC values of 0.12 μg/mL, 0.24 μg/mL, 0.24 μg/mL and 0.48 μg/mL, respectively^[1].
DprE1-IN-4 (0.76-16 μg/mL) shows a decrease in potency against only DprE1-overexpressing strains but not against DprE2-overexpressing and wild-type strains.?The IC₅₀ value is 0.9±0.2 μg/mL for ?DprE1^[1].

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

In Vivo

DprE1-IN-4 exhibits acceptable pharmacokinetic property after p.o. and i.v., DprE1-IN-4 (oral administration, 50 mg/kg) exhibits high plasma exposure ((AUC)_0-∞=657 ng·h/mL) and high maximum plasma concentration (C_max=486 ng/mL). It exhibits oral bioavailability (F=7.9%) and is deemed worthy of further evaluation in?in vivo?efficacy studies^[1].
DprE1-IN-4 (oral gavage; 100 mg/kg; once daily; 3 weeks) showed potent?in vivo?activity, reducing the bacterial burden in the lungs by 2.02?log₁₀?CFU compared with the untreated control group^[1].

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

Chemical Information

CAS No. 2419160-96-4
Molecular Weight 415.46
Formula C₂₀H₂₁N₃O₅S
SMILES

O=C(OC)NC(C1=C(NC(C2=CC=C(C(N3CCCCC3)=O)C=C2)=O)SC=C1)=O
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

Select Batch:

Purity: 99.98%

Assay: 99.98%

ee.: 99.98%

Data Sheet (275 KB)
COA (2659 KB)
Elemental Analysis Report (2659 KB)
HNMR (2659 KB)
CNMR (2659 KB)
RP-HPLC (2659 KB)
NP-HPLC (2659 KB)
MS (2659 KB)
LCMS (2659 KB)
IR (2659 KB)
GC (2659 KB)
OR (2659 KB)
SDS-PAGE (2659 KB)
SEC-HPLC (2659 KB)
Other Report (2659 KB)
Handling Instructions (2659 KB)

References

[1]. Pengxu Wang, et al. Discovery of Novel Thiophene-arylamide Derivatives as DprE1 Inhibitors with Potent Antimycobacterial Activities. J Med Chem. 2021 May 13;64(9):6241-6261. [Content Brief]

Calculators

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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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