DprE1-IN-16
DprE1-IN-16 is a DprE1 inhibitor against Mycobacterium tuberculosis, with an IC50 value of 11.74 μM. DprE1-IN-16 binds within the catalytic site of DprE1, forming hydrogen bonds, π-cation interactions, π-sulfur interactions and hydrophobic contacts with Lys134, Gly117, Tyr415, Lys418, Cys387 and Val365. DprE1-IN-16 can be used in the research of bacterial and fungal infections as well as tuberculosis.
For research use only. We do not sell to patients.
- Formula: C23H17N7O5S2
- Molecular Weight:535.55
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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
- Protocols
- Purity & Documentation
- References
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Help & FAQs
Biological Activity
Description
IC50 & Target
[1]|
DprE1 11.74 μM (IC50) |
Cellular Effect
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Cell Line
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Type | Value | Description | References |
|---|---|---|---|---|
| WI-38 | IC50 |
447.51 μM
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Cytotoxicity against human normal lung fibroblast WI-38 cells assessed via MTT assay, with cells seeded and incubated for 24 h prior to compound addition, followed by MTT solution addition and 4 h incubation at 37°C in a 5% CO2 humidified atmosphere.
Cytotoxicity against human normal lung fibroblast WI-38 cells assessed via MTT assay, with cells seeded and incubated for 24 h prior to compound addition, followed by MTT solution addition and 4 h incubation at 37°C in a 5% CO2 humidified atmosphere.
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42492138 |
In Vitro
DprE1-IN-16 (compound 3d) (7 days) potently inhibits the growth of Mycobacterium tuberculosis H37Ra with an MIC of 2.03 μM[1].
DprE1-IN-16 (24 h) inhibits the growth of Streptococcus pneumoniae (MIC = 6.27 μM), Staphylococcus aureus (MIC = 29.13 μM), Haemophilus influenzae (MIC = 3.13 μM), and Klebsiella pneumoniae (MIC = 14.58 μM), with bacteriostatic activity (MBC values 4-8× higher than MICs)[1].
DprE1-IN-16 potently inhibits recombinant Mycobacterium tuberculosis DprE1 enzyme activity with an IC50 of 11.74 μM[1].
DprE1-IN-16 (24 h) exhibits low cytotoxicity against WI-38 human lung fibroblasts with an IC50 of 447.51 μM and a high selectivity index of 220.0 relative to its antitubercular activity[1].
DprE1-IN-16 binds favorably to the Mycobacterium tuberculosis DprE1 active site with a docking score of -11.9 kcal·mol-1, forming multiple stabilizing interactions with key catalytic and structural residues[1].
DprE1-IN-16 (100 ns) forms a dynamically stable complex with Mycobacterium tuberculosis DprE1 over 100 ns of simulation, displaying consistent binding pose stability, preserved protein structural integrity, and sustained intermolecular interactions[1].
DprE1-IN-16 forms a thermodynamically stable complex with Mycobacterium tuberculosis DprE1, with a total binding free energy of -24.68 kcal·mol-1, driven by favorable van der Waals and electrostatic interactions[1].
DprE1-IN-16 (14.58-58.45 μM) inhibits the growth of Saccharomyces cerevisiae (MIC = 14.58 μM) and Candida albicans (MIC = 58.45 μM), with fungistatic activity (MFC values 8-9× higher than MICs)[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only. Further protocols information, click here.
Chemical Information
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Molecular Weight 535.55
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Formula C23H17N7O5S2
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SMILES
S=C(N1)NC(C2=CC=C(OCC(NC3=CC=C(S(NC4=NC=CC=N4)(=O)=O)C=C3)=O)C=C2)=C(C#N)C1=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.
Protocols
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Cell Cytotoxicity Assay
Cytotoxicity assays are usually based on the assessment of cell membrane damage, which can also be indirectly detected by measuring cell viability. Detection methods include MTT assay, CKK-8 assay, LDH assay and ATP assay, etc.
Purity & Documentation
References
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
DprE1-IN-16 Related Classifications
HY-187512 Related Classifications
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