AP1867-3-(aminoethoxy) is a synthetic AP1867-based FKBP ligand that may be utilized to prepare FKBP12 F36V degraders based on the PROTAC structure.

Physicochemical Properties

Molecular Formula	C38H50N2O9
Molecular Weight	678.811611652374
Exact Mass	678.351
CAS #	2127390-15-0
PubChem CID	139600312
Appearance	White to off-white solid powder
LogP	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	18
Heavy Atom Count	49
Complexity	973
Defined Atom Stereocenter Count	3
SMILES	O([C@H](C1C=CC=C(C=1)OCCN)CCC1C=CC(=C(C=1)OC)OC)C([C@H]1CCCCN1C([C@@H](C1C=C(C(=C(C=1)OC)OC)OC)CC)=O)=O
InChi Key	IUXMLUSGUQVKAO-RWSKJCERSA-N
InChi Code	InChI=1S/C38H50N2O9/c1-7-29(27-23-34(45-4)36(47-6)35(24-27)46-5)37(41)40-19-9-8-13-30(40)38(42)49-31(26-11-10-12-28(22-26)48-20-18-39)16-14-25-15-17-32(43-2)33(21-25)44-3/h10-12,15,17,21-24,29-31H,7-9,13-14,16,18-20,39H2,1-6H3/t29-,30-,31+/m0/s1
Chemical Name	[(1R)-1-[3-(2-aminoethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.
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]. Assessing Different E3 Ligases for Small Molecule Induced Protein Ubiquitination and Degradation. ACS Chem Biol. 2017 Oct 20;12(10):2570-2578.

Solubility Data

Solubility (In Vitro)

DMSO : ~240 mg/mL (~353.56 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 6 mg/mL (8.84 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 60.0 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: ≥ 6 mg/mL (8.84 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 60.0 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. Solubility in Formulation 3: ≥ 6 mg/mL (8.84 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 60.0 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	1.4732 mL	7.3658 mL	14.7317 mL
	5 mM	0.2946 mL	1.4732 mL	2.9463 mL
	10 mM	0.1473 mL	0.7366 mL	1.4732 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.