PROTAC AR Degrader-4

Cat No.:V33143 Purity: ≥98%

COA Product Data Instructions for use SDS

PROTAC AR Degrader-4 contains IAP ligand binding group, linker and androgen receptor (AR) ligand binding group.

PROTAC AR Degrader-4 Chemical Structure CAS No.: 1351169-31-7
Product category: New2

This product is for research use only, not for human use. We do not sell to patients.

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500mg
1g
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1-708-310-1919 sales@invivochem.com

Other Forms of PROTAC AR Degrader-4:

PROTAC AR Degrader-4 TFA

Official Supplier of:

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Product Description
Bioactivity & Protocols
Physicochemical Properties
Solubility Data
Calculators

Product Description

PROTAC AR Degrader-4 contains IAP ligand binding group, linker and androgen receptor (AR) ligand binding group. cIAP1-based degraders are known also as SNIPERs.

Biological Activity I Assay Protocols (From Reference)

ln Vitro	IAP recognition structure and target protein recognition structure are combined to create the bifunctional compounds known as specific and non-genetic IAP-dependent protein erasers (SNIPERs). Three steps are involved in targeted protein degradation. SNIPER is able to form an IAP connection complex with E3 ligase activity with the target protein thanks to its two recognition structures, as demonstrated in Figure 1. 2. IAPs polyubiquitinate the target protein. 3. The proteasome breaks down proteins that have been polyubiquitinated.
References	[1]. Design, synthesis and biological evaluation of nuclear receptor-degradation inducers. Bioorg Med Chem. 2011 Nov 15;19(22):6768-78.

ln Vitro

IAP recognition structure and target protein recognition structure are combined to create the bifunctional compounds known as specific and non-genetic IAP-dependent protein erasers (SNIPERs). Three steps are involved in targeted protein degradation. SNIPER is able to form an IAP connection complex with E3 ligase activity with the target protein thanks to its two recognition structures, as demonstrated in Figure 1. 2. IAPs polyubiquitinate the target protein. 3. The proteasome breaks down proteins that have been polyubiquitinated.

References

[1]. Design, synthesis and biological evaluation of nuclear receptor-degradation inducers. Bioorg Med Chem. 2011 Nov 15;19(22):6768-78.

These protocols are for reference only. InvivoChem does not independently validate these methods.

Physicochemical Properties

Exact Mass	769.487
CAS #	1351169-31-7
Related CAS #	PROTAC AR Degrader-4 TFA
PubChem CID	54764407
Appearance	Typically exists as solid at room temperature
LogP	4.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	21
Heavy Atom Count	55
Complexity	1280
Defined Atom Stereocenter Count	10
SMILES	CC(C)C[C@@H](C(=O)NCCOCCOCCOCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)NC(=O)[C@H]([C@@H](CC5=CC=CC=C5)N)O
InChi Key	YNDJPWSVYYRNTJ-MEXKHVBFSA-N
InChi Code	InChI=1S/C43H67N3O9/c1-28(2)24-36(46-41(51)39(49)35(44)25-29-8-6-5-7-9-29)40(50)45-18-19-52-20-21-53-22-23-54-27-38(48)55-37-13-12-33-32-11-10-30-26-31(47)14-16-42(30,3)34(32)15-17-43(33,37)4/h5-9,28,30,32-37,39,49H,10-27,44H2,1-4H3,(H,45,50)(H,46,51)/t30-,32-,33-,34-,35+,36-,37-,39-,42-,43-/m0/s1
Chemical Name	[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]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 Data

Solubility (In Vitro)	DMSO : ~200 mg/mL (~259.74 mM)
Solubility (In Vivo)	Solubility in Formulation 1: ≥ 5 mg/mL (6.49 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 50.0 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: 5 mg/mL (6.49 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 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. (Please use freshly prepared in vivo formulations for optimal results.)

Solubility (In Vitro)

DMSO : ~200 mg/mL (~259.74 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (6.49 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 50.0 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: 5 mg/mL (6.49 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 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.

(Please use freshly prepared in vivo formulations for optimal results.)

Calculator

Mass

Concentration

Volume

Molecular Weight*

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

Calculate the Mass of a compound required to prepare a solution of known volume and concentration
Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume

See Example

An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?

Enter 350.26 in the Molecular Weight (MW) box
Enter 10 in the Concentration box and choose the correct unit (mM)
Enter 5 in the Volume box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Concentration (Start)

Volume (Start)

Concentration (End)

Volume (End)

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:

Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
Enter 25 into the Concentration (End) box and select the correct unit (mM)
Enter 25 into the Volume (End) box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box

Molecular formula

Total molecular weight

g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4 c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:

To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.

Definitions of molecular mass, molecular weight, molar mass and molar weight:

Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration

Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
Click the “Calculate” button
The answer appears in the Volume (to add to vial) box

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)

Dosage mg/kg

Average weight of animals g

Dosing volume per animal μL

Number of animals

Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)

% DMSO

% Tween 80

% ddH₂O

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.

Note： (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.