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| Targets |
DNA31 targets RNA polymerase, inhibiting its enzymatic activity. As a rifamycin-class antibiotic, it inhibits bacterial DNA-dependent RNA polymerase by binding to the enzyme and blocking RNA synthesis. The compound's mechanism is similar to other rifamycin antibiotics, which bind to the beta-subunit of RNA polymerase and prevent transcription elongation. By inhibiting RNA polymerase, DNA31 can be used to study transcription regulation and to develop antibacterial agents. Its role in cystic fibrosis screening is related to its use as a genetic testing tool rather than its antibacterial activity.
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| ln Vitro |
In vitro studies have characterized DNA31 as a potent RNA polymerase inhibitor. The compound's activity has been demonstrated in biochemical assays measuring RNA polymerase activity. As a rifamycin-class antibiotic, it exhibits antibacterial activity through inhibition of bacterial transcription. The compound's potency and mechanism of action have been characterized in enzyme assays. Its utility as a research tool for studying transcription and as a component of genetic testing panels has been established. The compound's activity is consistent with other members of the rifamycin class.
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| ln Vivo |
In vivo studies of DNA31 are limited in the available literature. As a rifamycin-class antibiotic, the compound would be expected to exhibit antibacterial activity in vivo against susceptible bacteria. However, specific in vivo efficacy data are not extensively reported. The compound's primary application is as a research tool for RNA polymerase inhibition and as a component of genetic testing for cystic fibrosis. For genetic testing applications, the compound is used in vitro rather than administered in vivo.
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| Enzyme Assay |
The in vitro enzyme assay for DNA31 involves measuring RNA polymerase activity in the presence of varying concentrations of the compound. Purified RNA polymerase is incubated with a DNA template, nucleotides, and the compound. RNA synthesis is measured using radiolabeled nucleotides or fluorescent detection methods. The inhibition of RNA polymerase activity is determined from dose-response curves. As a rifamycin-class antibiotic, DNA31's mechanism involves binding to the beta-subunit of RNA polymerase. Data analysis using nonlinear regression models yields IC50 values and confirms target engagement.
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| Cell Assay |
In vitro cellular assays for DNA31 are conducted using bacterial cells or cell-free transcription systems. For antibacterial activity, bacterial cultures are treated with varying concentrations of DNA31, and bacterial growth is monitored by measuring optical density or colony-forming units. The compound's inhibition of bacterial growth is assessed. For transcription studies, cells or cell lysates are treated with the compound, and RNA synthesis is measured. The compound's effects on gene expression can be evaluated using reporter assays or qPCR. Control experiments include treatment with known RNA polymerase inhibitors.
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| Animal Protocol |
In vivo animal studies for DNA31 are not extensively reported. As a rifamycin-class antibiotic, the compound would be evaluated in animal models of bacterial infection if being developed as an antibacterial agent. However, specific in vivo efficacy studies are not available in the public domain. The compound's primary use is as a research tool rather than a therapeutic candidate. For genetic testing applications, the compound is used in vitro and does not require animal studies.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for DNA31 are not extensively reported. The compound has a molecular weight of 898.99 g/mol and a molecular formula of C48H58N4O13. As a rifamycin-class antibiotic, its pharmacokinetic properties would be similar to other rifamycins, which are typically administered orally or intravenously and have good tissue distribution. However, specific PK parameters such as half-life, bioavailability, and clearance are not readily available. The compound is for research use only.
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| Toxicity/Toxicokinetics |
Toxicology data for DNA31 are not extensively reported. As a rifamycin-class antibiotic, the compound's safety profile would be similar to other rifamycins, which are generally well-tolerated but can have side effects including gastrointestinal disturbances and hepatotoxicity. However, specific toxicity data, including LD50 values and organ toxicity profiles, are not available. The compound is for research use only and is not approved for therapeutic applications. Standard preclinical safety evaluations would be required for therapeutic development.
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| Additional Infomation |
DNA31 is a potent RNA polymerase inhibitor belonging to the rifamycin class of antibiotics. It has a molecular formula of C48H58N4O13 and a molecular weight of 898.99 g/mol. DNA31 is used for a first level genetic test in the neonatal screening protocol for cystic fibrosis, representing the 31 most common mutations of the CFTR gene. The compound is supplied as a high-purity solid for research applications. It is a research tool for studying transcription and for genetic testing applications.
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| Molecular Formula |
C48H58N4O13
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|---|---|
| Molecular Weight |
898.99
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| Exact Mass |
898.4
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| CAS # |
845626-57-5
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| PubChem CID |
135938959
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
1.8
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| Hydrogen Bond Donor Count |
6
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| Hydrogen Bond Acceptor Count |
16
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
65
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| Complexity |
2440
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| Defined Atom Stereocenter Count |
9
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| SMILES |
C[C@H]1/C=C/C=C(/C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N)O3)\C
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| InChi Key |
CSVODQIZSSFFGA-HXHYCRMMSA-N
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| InChi Code |
InChI=1S/C48H58N4O13/c1-21-11-10-12-22(2)47(60)51-38-42(58)34-33(37-45(38)64-32-20-29(19-30(54)36(32)50-37)52-16-13-28(49)14-17-52)35-44(26(6)41(34)57)65-48(8,46(35)59)62-18-15-31(61-9)23(3)43(63-27(7)53)25(5)40(56)24(4)39(21)55/h10-12,15,18-21,23-25,28,31,39-40,43,55-57,59H,13-14,16-17,49H2,1-9H3,(H,51,60)/b11-10+,18-15-,22-12+/t21-,23+,24+,25+,31-,39-,40+,43+,48-/m0/s1
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| Chemical Name |
[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-aminopiperidin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
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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 : ~5 mg/mL (~5.56 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 | 1.1124 mL | 5.5618 mL | 11.1236 mL | |
| 5 mM | 0.2225 mL | 1.1124 mL | 2.2247 mL | |
| 10 mM | 0.1112 mL | 0.5562 mL | 1.1124 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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