PROTAC ERα Degrader-2 contains IAP ligand binding group, linker and estrogen receptor alpha (ERα) ligand binding group. In MCF7 cells, PROTAC ERα Degrader-2 reduces ERα levels, reaching maximum degradation at a concentration of 30 μM. Meanwhile, cIAP1-based degraders are known also as SNIPERs.

Physicochemical Properties

Molecular Formula	C42H61N5O8
Molecular Weight	763.962451696396
Exact Mass	763.452
CAS #	1351169-29-3
PubChem CID	54764406
Appearance	White to off-white solid powder
LogP	4.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	20
Heavy Atom Count	55
Complexity	1260
Defined Atom Stereocenter Count	7
SMILES	O(CC(NCCOCCOCCNC([C@H](CC(C)C)NC([C@H]([C@@H](CC1C=CC=CC=1)N)O)=O)=O)=O)/N=C1\CC[C@H]2[C@@H]3CCC4C=C(C=CC=4[C@H]3CC[C@@]2\1C)O
InChi Key	MMDOSMHAAYKBET-UTCZBAMKSA-N
InChi Code	InChI=1S/C42H61N5O8/c1-27(2)23-36(46-41(52)39(50)35(43)24-28-7-5-4-6-8-28)40(51)45-18-20-54-22-21-53-19-17-44-38(49)26-55-47-37-14-13-34-33-11-9-29-25-30(48)10-12-31(29)32(33)15-16-42(34,37)3/h4-8,10,12,25,27,32-36,39,48,50H,9,11,13-24,26,43H2,1-3H3,(H,44,49)(H,45,51)(H,46,52)/b47-37+/t32-,33-,34+,35-,36+,39+,42+/m1/s1
Chemical Name	(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(E)-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide
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]. Bivalent Ligands for Protein Degradation in Drug Discovery. Comput Struct Biotechnol J. 2019 Jan 25;17:160-176.

Solubility Data

Solubility (In Vitro)

DMSO : ~200 mg/mL (~261.79 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (6.54 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 (6.54 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 50.0 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	1.3090 mL	6.5448 mL	13.0897 mL
	5 mM	0.2618 mL	1.3090 mL	2.6179 mL
	10 mM	0.1309 mL	0.6545 mL	1.3090 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.