 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C42H54N12O5 |
| Molecular Weight | 806.955567836761 |
| Exact Mass | 806.434 |
| CAS # | 2649400-34-8 |
| PubChem CID | 156464216 |
| Appearance | Off-white to yellow solid powder |
| LogP | 2.6 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 59 |
| Complexity | 1500 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C1(C(N)=O)=NC=C(N2CCC[C@@H](N3C(=O)N(C)CC3)C2)N=C1NC1=CC=C(C2CCN(CC3CCN(C4=CC=C(C(N[C@H]5CCC(=O)NC5=O)=O)N=C4)CC3)CC2)C=C1 |
| InChi Key | HPTPDBYCFHFWJG-CWTKIQHKSA-N |
| InChi Code | InChI=1S/C42H54N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h4-9,23-24,27,29,32,34H,2-3,10-22,25-26H2,1H3,(H2,43,56)(H,46,48)(H,47,57)(H,49,55,58)/t32-,34+/m1/s1 |
| Chemical Name | 3-[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide |
| 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) |
Biological Activity
| References |
[1]. NX-5948, a Selective Degrader of BTK, Significantly Reduces Inflammation in a Model of Autoimmune Disease. 2021 Nurix Therapeutics, Inc. [2]. 4473 Initial Findings from a First-in-Human Phase 1a/b Trial of NX-5948, a Selective Bruton’s Tyrosine Kinase (BTK) Degrader, in Patients with Relapsed/Refractory B Cell Malignancies. Annual Meeting & Exposition, Monday, December 11, 2023. [3]. An overview of PROTACs: a promising drug discovery paradigm. Mol Biomed. 2022 Dec 20;3(1):46. |
Solubility Data
| Solubility (In Vitro) | DMSO: 50 mg/mL (61.96 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.33 mg/mL (4.13 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 33.3 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. Solubility in Formulation 2: ≥ 3.33 mg/mL (4.13 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 33.3 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 3.33 mg/mL (4.13 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 33.3 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.2392 mL | 6.1961 mL | 12.3922 mL | |
| 5 mM | 0.2478 mL | 1.2392 mL | 2.4784 mL | |
| 10 mM | 0.1239 mL | 0.6196 mL | 1.2392 mL |