iHCK-37 (ASN05260065) is a potent and specific Hck inhibitor (antagonist) with a Ki of 0.22 μM. iHCK-37 blocks HIV-1 viral replication with EC50 of 12.9 μM. iHCK-37 may be utilized in chronic myeloid leukemia (CML) research.

Physicochemical Properties

Molecular Formula	C30H32N4O2S2
Molecular Weight	544.73
Exact Mass	544.196
CAS #	516478-09-4
PubChem CID	3197505
Appearance	White to off-white solid powder
LogP	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	38
Complexity	763
Defined Atom Stereocenter Count	0
SMILES	C(NC1=CC=CC=C1N1CCOCC1)(=O)CSC1N=C(CCC2=CC=CC=C2)N=C2SC3CCCCC=3C2=1
InChi Key	YBVMBFMOYYGDEM-UHFFFAOYSA-N
InChi Code	InChI=1S/C30H32N4O2S2/c35-27(31-23-11-5-6-12-24(23)34-16-18-36-19-17-34)20-37-29-28-22-10-4-7-13-25(22)38-30(28)33-26(32-29)15-14-21-8-2-1-3-9-21/h1-3,5-6,8-9,11-12H,4,7,10,13-20H2,(H,31,35)
Chemical Name	N-(2-morpholin-4-ylphenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
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

Targets	Ki: 0.22 μM (Hck)[1]
ln Vitro	iHCK-37 (5.0 -20 μM; 24 hours) displays strong in vitro antiproliferative action. Growth inhibitory (GI50) values (μM) are 5.0-5.8 μM for AML cell lines (HL60, KG1a and U937) and 9.1-19.2 μM for chronic myelogenous leukemia cell lines (HEL and K562) [2]. iHCK-37 (3-9 μM; plus erythropoietin) results in reduced ERK, AKT, and P70S6K phosphorylation in lentivirally HCK-silenced K562 and U937 cell lines [2]. iHCK-37 (3-9 μM) causes a dose-dependent reduction in p-HCK, p-ERK, p-AKT, and p-70S6 in the cell line KG1a (AML/CD34+) [2].
Cell Assay	Cell Viability Assay[1] Cell Types: U937, HL60, KG1a, HEL and K562 cells Tested Concentrations: 5.0-20 μM Incubation Duration: 24 hrs (hours) Experimental Results: demonstrated a reduction of growth in a dose-dependent manner.
References	[1]. Identification of Hck inhibitors as hits for the development of antileukemia and anti-HIV agents. ChemMedChem. 2013 Aug;8(8):1353-60. [2]. Hematopoietic cell kinase (HCK) is a potential therapeutic target for dysplastic and leukemic cells due to integration of erythropoietin/PI3K pathway and regulation of erythropoiesis: HCK in erythropoietin/PI3K pathway. Biochim Biophys Acta Mol Basis Dis. 2017 Feb;1863(2):450-461.

Solubility Data

Solubility (In Vitro)

DMSO: 275 mg/mL (504.84 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	1.8358 mL	9.1789 mL	18.3577 mL
	5 mM	0.3672 mL	1.8358 mL	3.6715 mL
	10 mM	0.1836 mL	0.9179 mL	1.8358 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.