PROTAC_ERRα is a potent and specific ERRα degrader. PROTAC_ERRα induces proteasomal degradation and can specifically degrade >80% of ERRα protein.

Physicochemical Properties

Molecular Formula	C46H47F3N6O9S2
Molecular Weight	949.025399446487
Exact Mass	948.279
CAS #	1801547-15-8
PubChem CID	171319362
Appearance	White to off-white solid powder
LogP	6.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	17
Heavy Atom Count	66
Complexity	1820
Defined Atom Stereocenter Count	3
SMILES	CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCN4C(=O)C(=CC5=CC(=C(C=C5)OC6=C(C=C(C=C6)C#N)C(F)(F)F)OC)SC4=O)O
InChi Key	IIJORMBEWMYDEN-HFPSPQHWSA-N
InChi Code	InChI=1S/C46H47F3N6O9S2/c1-26-39(65-25-52-26)30-10-6-27(7-11-30)23-51-41(58)33-21-31(56)24-55(33)43(60)40(45(2,3)4)53-38(57)14-16-63-17-15-54-42(59)37(66-44(54)61)20-28-8-13-35(36(19-28)62-5)64-34-12-9-29(22-50)18-32(34)46(47,48)49/h6-13,18-20,25,31,33,40,56H,14-17,21,23-24H2,1-5H3,(H,51,58)(H,53,57)/t31-,33+,40-/m1/s1
Chemical Name	(2S,4R)-1-[(2S)-2-[3-[2-[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-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

ln Vitro	In MCF7 cells, PROTAC_ERRα (0-1000 nM; 8 hours) dose-dependently reduces the levels of ERRα protein [1]. ERRα targets are well-selected for by PROTAC_ERRα (100–500 nM; 4–24 hours; MCF7 cells), which also lowers the protein levels of downstream target genes for ERRα [1].
ln Vivo	The body's levels of ERRα are lowered by PROTAC_ERRα (100 mg/kg; intraperitoneal injection; every eight hours) [1].
Cell Assay	Western Blot Analysis[1] Cell Types: MCF7 Cell Tested Concentrations: 0, 10, 30, 100, 300 and 1000 nM Incubation Duration: 8 hrs (hours) Experimental Results: ERRα levels diminished in a dose-dependent manner and reached maximum degradation levels (D50) of 86%.
Animal Protocol	Animal/Disease Models: Female CD-1 mice [1] Doses: 100 mg/kg Route of Administration: intraperitoneal (ip) injection; once every eight hrs (hrs (hours)). Experimental Results: ERRα levels were diminished by approximately 44%, 44%, and 39% in mouse hearts and kidneys, and in MDA-MB-231 tumors, respectively.
References	[1]. Catalytic in vivo protein knockdown by small-molecule PROTACs. Nat Chem Biol. 2015 Aug;11(8):611-7.

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.0537 mL	5.2685 mL	10.5371 mL
	5 mM	0.2107 mL	1.0537 mL	2.1074 mL
	10 mM	0.1054 mL	0.5269 mL	1.0537 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.