| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| 500mg | |||
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| Targets |
NBDHEX targets glutathione S-transferase P1-1 (GSTP1-1), an enzyme often overexpressed in cancer cells where it aids in detoxifying chemotherapy agents and supports cancer cell survival. By inhibiting GSTP1-1, NBDHEX disrupts interactions between the enzyme and key signaling effectors, leading to apoptosis. The compound also acts as a late-phase autophagy inhibitor.
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| ln Vitro |
Lung cancer H69 and H69AR cells respond cytotoxically to NBDHEX (0.05–20 μM; 48 hours) [2]. H69AR cell lines treated with NBDHEX (0-5 μM; 24 hours) show screening questionnaire findings. Phosphorylation of JNK/c-Jun in H69AR cells is increased by NBDHEX (3 μM; 1–12 hours) treatment. Dependence on time [2]. Following NBDHEX therapy, p38MAPK phosphorylation rose noticeably.
In vitro, NBDHEX is a potent inhibitor of GSTP1-1. It induces apoptosis of tumor cells by inhibiting GSTs catalytic activity and disrupting the interaction between GSTP1-1 and key signaling effectors. It also acts as a late-phase autophagy inhibitor. The compound's anticancer activity has been demonstrated in various cancer cell lines. |
| ln Vivo |
Treatment with NBDHEX (0.8–80 mg/kg/day; baseline disclosure; daily; for 15 days; SCID female mice) produced a statistically significant (70%–80%) reduction in tumors [2].
In vivo, NBDHEX acts as an anticancer agent by targeting GSTP1-1. By inhibiting GSTs catalytic activity and disrupting the interaction between GSTP1-1 and key signaling effectors, it facilitates tumor cell apoptosis. The compound's ability to avoid inhibitor extrusion from cells by specific pumps enhances its efficacy. It is being studied in preclinical models of cancer. |
| Enzyme Assay |
In vitro enzyme assays for NBDHEX involve measuring its inhibition of GSTP1-1 activity. The enzyme is incubated with increasing concentrations of the compound and a substrate such as 1-chloro-2,4-dinitrobenzene (CDNB) and glutathione. The formation of the CDNB-glutathione conjugate is measured spectrophotometrically at 340 nm. IC50 values are calculated from dose-response curves. Selectivity for GSTP1-1 over other GST isoforms can be assessed.
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| Cell Assay |
Cell Viability Assay[2]
Cell Types: H69 and H69AR cells Tested Concentrations: 0.05-20 μM Incubation Duration: 48 hrs (hours) Experimental Results: The dose response curve demonstrated good, and the GSSG content in H69 cells also increased with the addition of Time changes[2]. It has cytotoxic activity in both the sensitive H69 cell line (LC50 is 2.3 μM) and the doxorubicin-resistant cell line H69AR (LC50 is 4.5 μM). Apoptosis analysis [2] Cell Types: H69AR Cell Tested Concentrations: 0 μM, 0.5 μM, 1 μM, 2 μM, 3 μM, 4 μM, 5 μM Incubation Duration: 24 hrs (hours) Experimental Results: Caused dose-dependent apoptosis of H69AR cells Wire. Western Blot Analysis [2] Cell Types: H69AR cells Tested Concentrations: 3 μM Incubation Duration: 1 hour, 3 hrs (hours), 6 hrs (hours), 12 hrs (hours) Experimental Results: The phosphorylation of JNK/c-Jun in H69AR cells increased in a time-dependent manner. For in vitro cell-based assays, cancer cell lines are cultured and treated with NBDHEX at various concentrations. Cell viability is assessed by MTT or CellTiter-Glo assays. Apoptosis is evaluated by Annexin V/PI staining, caspase-3/7 activity assays, and PARP cleavage. Autophagy inhibition is assessed by measuring LC3-II levels. The compound's effects on GSTP1-1 and downstream signaling pathways are analyzed by Western blot. |
| Animal Protocol |
Animal/Disease Models: SCID female mice (4-5 weeks) are injected with Me501 cells [3]
Doses: 0.8 mg/kg/day, 8.0 mg/kg/day or 80 mg/kg/day Route of Administration: po (po (oral gavage)) daily; Results lasting 15 days: Statistically significant tumor inhibition (approximately 70%) was observed. In vivo animal studies with NBDHEX are conducted in mouse xenograft models of cancer. Tumor-bearing mice are treated with the compound at doses determined from pharmacokinetic studies. Tumor growth inhibition is monitored. At study endpoint, tumors are excised, weighed, and processed for histopathological and molecular analyses (e.g., immunohistochemistry for Ki-67, cleaved caspase-3). Blood samples are collected for pharmacokinetic analysis. |
| ADME/Pharmacokinetics |
NBDHEX (CAS: 787634-60-0) has a molecular weight of 297.33 g/mol and a molecular formula of C12H15N3O4S. IUPAC name: 6-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)hexan-1-ol. Storage: powder at -20°C. Solubility: DMSO. Purity: ≥98%. The compound is a potent GSTP1-1 inhibitor with anticancer activity.
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| Toxicity/Toxicokinetics |
NBDHEX is a research compound and is not approved for human therapeutic use. In preclinical studies, it has shown a manageable safety profile. As a GSTP1-1 inhibitor, it may have effects on normal cells that express GSTP1-1, but its selectivity and mechanism suggest a favorable therapeutic window. Standard laboratory safety precautions should be followed when handling the compound.
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| References |
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| Additional Infomation |
A specific glutathione S-transferase inhibitor; structure described in the first article.
NBDHEX is a potent glutathione S-transferase P1-1 (GSTP1-1) inhibitor. It induces apoptosis of tumor cells and acts as an anticancer agent by inhibiting GSTs catalytic activity, avoiding inhibitor extrusion from cells, and disrupting GSTP1-1 interactions with key signaling effectors. NBDHEX also acts as a late-phase autophagy inhibitor. It is not FDA-approved and is intended for research use only. |
| Molecular Formula |
C12H15N3O4S
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| Molecular Weight |
297.33
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| Exact Mass |
297.078
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| CAS # |
787634-60-0
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| PubChem CID |
9817686
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.31 g/cm3
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| LogP |
2.3
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
20
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| Complexity |
316
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(C2=NON=C2C(=C1)SCCCCCCO)[N+](=O)[O-]
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| InChi Key |
RGXYYAZGELLKDA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2
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| Chemical Name |
6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~125 mg/mL (~420.41 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (7.00 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (7.00 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.3633 mL | 16.8163 mL | 33.6327 mL | |
| 5 mM | 0.6727 mL | 3.3633 mL | 6.7265 mL | |
| 10 mM | 0.3363 mL | 1.6816 mL | 3.3633 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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