SETDB1-TTD-IN-1 is a specific and endogenous binder-competitive inhibitor of SETDB1-TTD with a Kd of 88 nM. SETDB1-TTD-IN-1 may be utilized to study the biological functions and diseases associated with SETDB1-TTD.

Physicochemical Properties

Molecular Formula	C28H31N5O2
Molecular Weight	469.58
Exact Mass	469.247
CAS #	2755823-12-0
Related CAS #	SETDB1-TTD-IN-1 TFA
PubChem CID	155884456
Appearance	White to off-white solid powder
LogP	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	35
Complexity	758
Defined Atom Stereocenter Count	2
SMILES	C1(N[C@@H]2C[C@H](C3=CC=C(OCC4=CC=CC=C4)C=C3)CN(C)C2)N(CC=C)C(=O)C2NC=CC=2N=1
InChi Key	NBDJDKAXIGWAIM-XZOQPEGZSA-N
InChi Code	InChI=1S/C28H31N5O2/c1-3-15-33-27(34)26-25(13-14-29-26)31-28(33)30-23-16-22(17-32(2)18-23)21-9-11-24(12-10-21)35-19-20-7-5-4-6-8-20/h3-14,22-23,29H,1,15-19H2,2H3,(H,30,31)/t22-,23+/m0/s1
Chemical Name	2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
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: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). 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

Targets	SETDB1/KMT2G
ln Vitro	SETDB1-TTD-IN-1 exhibited some action against JMJD2A and 53BP1 with Kd of 4.3 μM and 86 μM, respectively. In tests with 16 tudor domains (Kd>100 μM), SETDB1-TTD-IN-1 did not exhibit any action. (1). To stabilize SETDB1-TTD protein in HEK293T cells, SETDB1-TTD-IN-1 (2.5-40 μM) exhibits potent and dose-dependent effects [1]. In human acute monocytic leukemia THP-1 cells, SETDB1-TTD-IN-1 (2.5–40 μM; 24 h) modifies 72 genes' expression considerably [1].
References	[1]. Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain. Angew Chem Int Ed Engl. 2021 Apr 12;60(16):8760-8765. [2]. SETDB1 Triple Tudor Domain Ligand, (R, R)-59, Promotes Methylation of Akt1 in Cells. ACS Chem Biol. 2023 Aug 18;18(8):1846-1853.

Solubility Data

Solubility (In Vitro)

DMSO : 125 mg/mL (266.20 mM)

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	2.1296 mL	10.6478 mL	21.2956 mL
	5 mM	0.4259 mL	2.1296 mL	4.2591 mL
	10 mM	0.2130 mL	1.0648 mL	2.1296 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.