| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
|
||
| 100mg | |||
| Other Sizes |
| Targets |
D13-9001 targets AcrB, the inner membrane component of the AcrAB-TolC efflux pump in Escherichia coli, and MexB, the corresponding component in Pseudomonas aeruginosa. These efflux pumps are major contributors to multidrug resistance in Gram-negative bacteria. By inhibiting AcrB and MexB, D13-9001 prevents the active extrusion of antibiotics from bacterial cells.
|
|---|---|
| ln Vitro |
D13-9001 has good safety and great solubility [3].
In vitro, D13-9001 binds to AcrB with a Kd of 1.15 μM in E. coli and to MexB with a Kd of 3.57 μM in P. aeruginosa. It exhibits antibiotic activity by blocking efflux pump function. The compound's inhibitory mechanism has been studied through molecular dynamics simulations to understand its binding interactions with these efflux pumps. |
| ln Vivo |
Rats with lethal pneumonia at the end of day seven respond better to treatment with D13-9001 (1.25–20 mg/kg; intravenous infusion; 2 hours) than to AZT alone [3].
In vivo activity data for D13-9001 are limited in the published literature. As an efflux pump inhibitor, it has potential applications in restoring antibiotic efficacy against multidrug-resistant bacterial infections. Further in vivo studies are needed to evaluate its efficacy in animal models of infection and to characterize its pharmacokinetic and pharmacodynamic properties. |
| Enzyme Assay |
In vitro enzyme/receptor binding assays for D13-9001 are performed using purified AcrB or MexB proteins. Binding affinity is measured using surface plasmon resonance (SPR) or isothermal titration calorimetry (ITC) to determine Kd values. Alternatively, efflux pump inhibition is assessed by measuring the accumulation of fluorescent substrates or radiolabeled antibiotics in bacterial cells in the presence of the compound.
|
| Cell Assay |
In vitro cellular assays for D13-9001 are performed using bacterial strains expressing AcrB or MexB efflux pumps. Bacteria are treated with the compound in the presence of a fluorescent efflux substrate or antibiotic, and the intracellular accumulation of the substrate is measured fluorometrically or by radiolabel counting. The reduction in efflux activity is quantified and compared to untreated controls.
|
| Animal Protocol |
Animal/Disease Models: SD rat (Pseudomonas aeruginosa PAM1020 lung infection) [3]
Doses: 1.25 mg/kg, 5 mg/kg, 20 mg/kg Route of Administration: intravenous (iv) (iv)infusion; 2 hour Experimental Results: 1.25, The combination of 5 and 20 mg/kg of D13-9001 with 1000 mg/kg of AZT improved survival at the end of day seven, whereas no significant effect was observed with treatment with AZT alone. In vivo animal experimental protocols for D13-9001 are not extensively documented. As a potential antibiotic adjuvant, in vivo studies would typically involve administration to mouse models of bacterial infection. The compound would be administered alone or in combination with an antibiotic, and efficacy would be assessed by measuring bacterial load, survival rates, and infection resolution. |
| ADME/Pharmacokinetics |
Pharmacokinetic properties of D13-9001 have not been systematically characterized. The compound has a molecular weight of 693.78 and molecular formula C₃₁H₃₉N₁₁O₆S. It should be stored as a powder at -20°C for up to 3 years. The compound is soluble in DMSO. Further PK studies are needed to determine its absorption, distribution, metabolism, and excretion profile.
|
| Toxicity/Toxicokinetics |
Toxicological data for D13-9001 are not extensively reported. As a research-use compound, its safety profile has not been formally evaluated in comprehensive preclinical toxicology studies. The compound is intended for research purposes only and is not approved for human therapeutic use. Standard laboratory safety precautions should be followed when handling this compound.
|
| References |
|
| Additional Infomation |
D13-9001 is a potent efflux pump inhibitor with CAS number 957471-96-4, molecular formula C₃₁H₃₉N₁₁O₆S, and molecular weight 693.78. It targets AcrB (Kd = 1.15 μM) and MexB (Kd = 3.57 μM). The compound exhibits antibiotic activity and is used in antimicrobial resistance research. This product is for research use only.
|
| Molecular Formula |
C31H39N11O6S
|
|---|---|
| Molecular Weight |
693.776463747025
|
| Exact Mass |
693.28
|
| CAS # |
957471-96-4
|
| PubChem CID |
17757337
|
| Appearance |
Typically exists as solid at room temperature
|
| LogP |
2.5
|
| Hydrogen Bond Donor Count |
3
|
| Hydrogen Bond Acceptor Count |
13
|
| Rotatable Bond Count |
12
|
| Heavy Atom Count |
49
|
| Complexity |
1460
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
CC(C)(C)C1=CSC(=N1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)/C=C/C4=NNN=N4)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]
|
| InChi Key |
RVJNIKFVEAWLQC-HXUWFJFHSA-N
|
| InChi Code |
InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
|
| Chemical Name |
2-[2-[[(3R)-1-[8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]pyrido[1,2-a]pyrimidin-2-yl]piperidin-3-yl]oxycarbonylamino]ethyl-dimethylazaniumyl]acetate
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
|
|---|---|
| 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 | 1.4414 mL | 7.2069 mL | 14.4138 mL | |
| 5 mM | 0.2883 mL | 1.4414 mL | 2.8828 mL | |
| 10 mM | 0.1441 mL | 0.7207 mL | 1.4414 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
