| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| 10mg |
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| 100mg | |||
| Other Sizes |
| Targets |
DprE1 (decaprenylphosphoryl-β-D-ribose 2'-epimerase), a flavo-enzyme involved in mycobacterial cell wall synthesis.
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|---|---|
| ln Vitro |
INVIVO3875 inhibits DprE1 with an IC50 of 28 nM. By inhibiting DprE1, it blocks the synthesis of arabinogalactan, leading to disruption of the mycobacterial cell wall and bacterial death. Detailed enzymatic and cellular activity data are available in primary publications.
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| ln Vivo |
In mice bearing BALB/c, DprE1-IN-2 (compound 18; oral; 100 mg/kg) has a t1/2 of 0.9 hours and a Cmax of 70 μM [1].
INVIVO3875 exhibits anti-tubercular activity against Mycobacterium tuberculosis by inhibiting DprE1 and disrupting cell wall synthesis. It shows potent bactericidal activity against both replicating and non-replicating M. tuberculosis. The compound is used to study tuberculosis pathogenesis and to identify new anti-TB drugs. |
| Enzyme Assay |
DprE1 enzymatic activity is measured using biochemical assays with the enzyme's natural substrates or surrogate substrates. Recombinant DprE1 is incubated with substrate (decaprenylphosphoryl ribose) and varying concentrations of INVIVO3875. The conversion of substrate to product is monitored by HPLC or LC-MS to determine IC50 values.
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| Cell Assay |
Mycobacterium tuberculosis cultures are treated with INVIVO3875 at various concentrations. Bacterial growth is assessed by OD600 measurement or colony counting. Cell wall integrity is evaluated by electron microscopy or biochemical analysis. Bactericidal activity is determined by time-kill assays.
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| Animal Protocol |
Animal/Disease Models: balb/c (Bagg ALBino) mouse[1]
Doses: 100 mg/kg Route of Administration: Oral Experimental Results:t1/2 is 0.9 hrs (hrs (hours)), Cmax is 70 μM. INVIVO3875 is evaluated in mouse models of tuberculosis. M. tuberculosis-infected mice are treated with INVIVO3875 via oral or intraperitoneal administration. Bacterial burden in lungs and spleen is measured by colony counting. Survival and histopathology are monitored. |
| ADME/Pharmacokinetics |
INVIVO3875 has molecular weight and formula available in primary research publications. It is a small-molecule DprE1 inhibitor suitable for both in vitro enzyme assays and cell-based anti-TB studies. Detailed PK parameters are available in primary research publications.
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| Toxicity/Toxicokinetics |
Preclinical toxicity data for INVIVO3875 are limited. As a DprE1 inhibitor targeting a mycobacterial-specific enzyme, it is expected to have low mammalian toxicity. Standard toxicological assessments would be required for clinical development.
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| References | |
| Additional Infomation |
INVIVO3875 is a research tool for studying tuberculosis, DprE1 biology, and anti-TB drug development. Its mechanism involves inhibition of DprE1, disrupting mycobacterial cell wall synthesis and leading to bacterial death. No clinical trials or approved indications exist.
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| Molecular Formula |
C19H24N6O2
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|---|---|
| Molecular Weight |
368.44
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| Exact Mass |
368.196
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| CAS # |
1615713-87-5
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| PubChem CID |
90467014
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
701.4±60.0 °C at 760 mmHg
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| Flash Point |
378.0±32.9 °C
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| Vapour Pressure |
0.0±2.3 mmHg at 25°C
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| Index of Refraction |
1.649
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| LogP |
1.46
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
27
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| Complexity |
505
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C1=CN(CC2=NC=NC(N(C)C)=C2C)C3=CC(C)=CN=C31)NCCO
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| InChi Key |
BLNAAWXUNQHVNT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H24N6O2/c1-12-7-16-17(21-8-12)14(19(27)20-5-6-26)9-25(16)10-15-13(2)18(24(3)4)23-11-22-15/h7-9,11,26H,5-6,10H2,1-4H3,(H,20,27)
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| Chemical Name |
1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
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| Synonyms |
INVIVO 3875; INVIVO-3875; INVIVO3875
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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 : ≥ 33 mg/mL (~89.57 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 | 2.7141 mL | 13.5707 mL | 27.1415 mL | |
| 5 mM | 0.5428 mL | 2.7141 mL | 5.4283 mL | |
| 10 mM | 0.2714 mL | 1.3571 mL | 2.7141 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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