| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
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| 250mg |
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| Other Sizes |
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| ln Vivo |
Mtb ATP synthase-IN-1 shows acceptable oral bioavailability and good metabolic stability at 50 mg/kg orally and 5 mg/kg intravenously (single dose) [1]. Mtb ATP synthase-IN-1 pharmacokinetic parameters in male CD-1 mice [1]. PO (50 mg/kg) IV (5 mg/kg) Cmax (ng/mL) 1333 1241 Tmax (h) 0.83 T1/2 (h) 0.51 0.33 AUC0-t (ng/mL·h) 2197 1667 AUC0-∞ (ng/mL·h) 2198 1672 MRT0-∞ (ng/mL) 1.36 0.28 CL (mL/min/kg) 51.4 F (%) 13.1
|
|---|---|
| Animal Protocol |
Animal/Disease Models: Male CD-1 mouse[1]
Doses: 50 and 5 mg/kg Doses: oral 50mg/kg, intravenous (iv) (iv)injection 5mg/kg; single dose (pharmacokinetic/PK/PK analysis) Experimental Results: demonstrated good metabolic stability and acceptable oral bioavailability. |
| References |
| Molecular Formula |
C17H13N3O4
|
|---|---|
| Molecular Weight |
323.302823781967
|
| Exact Mass |
323.09
|
| CAS # |
2642394-38-3
|
| PubChem CID |
162662421
|
| Appearance |
Off-white to light brown solid powder
|
| LogP |
1.8
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
7
|
| Rotatable Bond Count |
5
|
| Heavy Atom Count |
24
|
| Complexity |
562
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1(=O)C(NCC2=NC=CC=C2)=C(NC2=CC=C3OCOC3=C2)C1=O
|
| InChi Key |
ZEYYGLIHJGBVNS-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C17H13N3O4/c21-16-14(19-8-11-3-1-2-6-18-11)15(17(16)22)20-10-4-5-12-13(7-10)24-9-23-12/h1-7,19-20H,8-9H2
|
| Chemical Name |
3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
|
| 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) |
DMSO : ~125 mg/mL (~386.64 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.43 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.0931 mL | 15.4655 mL | 30.9310 mL | |
| 5 mM | 0.6186 mL | 3.0931 mL | 6.1862 mL | |
| 10 mM | 0.3093 mL | 1.5466 mL | 3.0931 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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