HSP70-IN-1 is a heat shock protein (HSP) inhibitor; the IC50 for inhibiting the growth of Kasumi-1 cells is 2.3 μM.

Physicochemical Properties

Molecular Formula	C24H28N6O2S
Molecular Weight	464.5831
Exact Mass	464.199
Elemental Analysis	C, 62.05; H, 6.08; N, 18.09; O, 6.89; S, 6.90
CAS #	1268273-90-0
PubChem CID	66973893
Appearance	Light yellow to yellow solid powder
Density	1.3±0.1 g/cm3
Index of Refraction	1.686
LogP	3.27
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	33
Complexity	600
Defined Atom Stereocenter Count	0
SMILES	S(C1=C([H])C([H])=C([H])C(=C1[H])N([H])C(C([H])([H])N([H])[H])=O)C1=C([H])N=C(N=C1OC([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]
InChi Key	LBJCUDZMNPAWPX-UHFFFAOYSA-N
InChi Code	InChI=1S/C24H28N6O2S/c1-29-10-12-30(13-11-29)24-26-16-21(23(28-24)32-17-18-6-3-2-4-7-18)33-20-9-5-8-19(14-20)27-22(31)15-25/h2-9,14,16H,10-13,15,17,25H2,1H3,(H,27,31)
Chemical Name	2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide
Synonyms	LUN-00465; LUN 00465; LUN00465; HSP70-IN-27c; HSP70-IN-1
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	Caspase-3/7 ( IC50 = 1.9 μM ); HSP70
ln Vitro	Heat shock protein 70 (Hsp70) is a molecular chaperone involved in cell survival and signaling, as well as protein homeostasis. In cancer, Hsp70 is often overexpressed. It is also thought that this increased expression contributes to or causes resistance to chemotherapy and other treatments. Because HSP70-IN-1 can destabilize Raf-1, a client of Hsp70-Hsp90 machinery, and change the megacomplex components in a dose-dependent manner, it obstructs the formation of functional Hsp70-HOP-Hsp90 machinery. In cells, HSP70-IN-1 inhibits both endogenous and transfected Hsp70's ability to refold heat-denatured luciferase. Moreover, HSP70-IN-1 causes cancer cells to undergo programmed cell death. The formation of the Hsp70-HOP complex is altered in a dose-dependent manner when HSP70-IN-1 is added to cancer cells; this phenomenon is linked to their destabilization and reduction in half-life[1].
References	[1]. Heat shock protein 70 inhibitors. 2. 2,5'-thiodipyrimidines, 5-(phenylthio)pyrimidines, 2-(pyridin-3-ylthio)pyrimidines, and 3-(phenylthio)pyridines as reversible binders to an allosteric site on heat shock protein 70. J Med Chem. 2014 Feb 27;57(4):1208-24.

Solubility Data

Solubility (In Vitro)

DMSO: ~50 mg/mL (~107.6 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.38 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 25.0 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: ≥ 2.5 mg/mL (5.38 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 25.0 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: ≥ 2.5 mg/mL (5.38 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 25.0 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	2.1525 mL	10.7624 mL	21.5248 mL
	5 mM	0.4305 mL	2.1525 mL	4.3050 mL
	10 mM	0.2152 mL	1.0762 mL	2.1525 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.