| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Targets |
Phytoene desaturase-IN-1 targets phytoene desaturase (PDS), a key enzyme in the carotenoid biosynthesis pathway. PDS catalyzes the desaturation of phytoene, the first committed step in carotenoid synthesis. By inhibiting PDS with a Kd of 65.9 μM through a π-π stacking interaction with the Phe301 residue, the compound blocks carotenoid production. This inhibition leads to the accumulation of phytoene and reactive oxygen species (ROS), resulting in the characteristic albino leaf phenotype and herbicidal activity.
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| ln Vitro |
Broad-spectrum herbicidal activity against six weed species, including ECCHG, DIGSA, SETFA, ABUJU, AMARE, and ECLPR, is demonstrated by phytoene desaturase-IN-1 (1b, 375−750 g/ha, 25 days) [1]. An albino leaf phenotype is seen when phytoene desaturase-IN-1 (750 g/ha, 14 days) downregulates PDS mRNA levels and causes phytoene accumulation [1]. ROS-related enzyme activity is regulated and ROS accumulation is induced by phytoene desaturase-IN-1 (750 g/ha, 3 days) [1].
In vitro, Phytoene desaturase-IN-1 demonstrates potent inhibition of phytoene desaturase (PDS) with a Kd of 65.9 μM. The compound shows broad-spectrum herbicidal activity against six kinds of weeds at application rates of 375-750 g/ha. It down-regulates PDS mRNA levels and induces phytoene accumulation, with the observed albino leaf phenotype. It also induces ROS accumulation and regulates ROS-associated enzyme activity. |
| ln Vivo |
Specific in vivo data for Phytoene desaturase-IN-1 in animal models are not applicable, as the compound is a herbicide intended for agricultural use. Its activity is evaluated in plant systems rather than animal models. The compound's herbicidal effects are demonstrated through post-emergence application in weed species.
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| Enzyme Assay |
In vitro enzyme assays for Phytoene desaturase-IN-1 measure its inhibition of phytoene desaturase (PDS). The enzyme is incubated with varying concentrations of the compound and its substrate, phytoene. Enzyme activity is measured by monitoring the conversion of phytoene to downstream carotenoids. The Kd value of 65.9 μM is determined from binding studies.
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| Cell Assay |
RT-PCR[1]
Cell Types: Albino Leaf Tested Concentrations: 750 g/ha Incubation Duration: 14 days Experimental Results: PDS mRNA levels diminished by 30%, thereby limiting the catalytic dehydrogenation process of phytoene, resulting in phytoene accumulation. In vitro plant-based assays for Phytoene desaturase-IN-1 are conducted in weed species. The compound is applied post-emergence at rates of 375-750 g/ha. Treated plants are evaluated for albino leaf phenotype, PDS mRNA levels (by RT-PCR), phytoene accumulation, and ROS levels. These assays confirm the compound's herbicidal activity and mechanism of action. |
| Animal Protocol |
In vivo animal experiments are not applicable to Phytoene desaturase-IN-1 as it is a herbicide for agricultural use. The compound is not intended for administration to animals. Its biological relevance is in plant systems.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Phytoene desaturase-IN-1 are not applicable as it is a herbicide, not a therapeutic agent. The compound has a molecular formula of C18H13ClF3N3O2S and a molecular weight of 427.83. Solubility: DMSO: 125 mg/mL (292.17 mM; Need ultrasonic). Storage: powder at -20°C for 3 years; in solvent at -80°C for 6 months.
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| Toxicity/Toxicokinetics |
Toxicology data for Phytoene desaturase-IN-1 are limited, as the compound is a herbicide for agricultural research. The compound is for research use only and is not for human therapeutic use. Standard laboratory safety precautions should be followed when handling the compound. No specific toxicity data are available.
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| References | |
| Additional Infomation |
Phytoene desaturase-IN-1 has CAS number 2765793-54-0, molecular formula C18H13ClF3N3O2S, and molecular weight 427.83. It is a potent phytoene desaturase (PDS) inhibitor with a Kd of 65.9 μM. It exhibits broad-spectrum post-emergence herbicidal activity. Purity: typically ≥98%. Not for human use; for research and agricultural purposes only.
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| Molecular Formula |
C18H13CLF3N3O2S
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|---|---|
| Molecular Weight |
427.82793211937
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| Exact Mass |
427.036
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| CAS # |
2765793-54-0
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| PubChem CID |
164886646
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
28
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| Complexity |
535
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC(=CC(=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Cl)CO)C(F)(F)F
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| InChi Key |
NKQUGCNEDWUGHV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H13ClF3N3O2S/c19-13-6-4-11(5-7-13)15(27)10-28-17-24-23-16(9-26)25(17)14-3-1-2-12(8-14)18(20,21)22/h1-8,26H,9-10H2
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| Chemical Name |
1-(4-chlorophenyl)-2-[[5-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
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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 (~292.17 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3374 mL | 11.6869 mL | 23.3738 mL | |
| 5 mM | 0.4675 mL | 2.3374 mL | 4.6748 mL | |
| 10 mM | 0.2337 mL | 1.1687 mL | 2.3374 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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