KF38789 selectively inhibits/disrupts the binding of P-selectin to PSGL-1. KF38789 inhibits/disrupts the binding of U937 cells to P-selectin immunoglobulin G chimeric protein (P-selectin-Ig) with IC50 of 1.97 μM.

Physicochemical Properties

Molecular Formula	C19H21NO5S
Molecular Weight	375.44
Exact Mass	375.114
CAS #	257292-29-8
PubChem CID	135400439
Appearance	Light yellow to yellow solid powder
Density	1.265g/cm3
Boiling Point	569.5ºC at 760mmHg
Vapour Pressure	5.54E-13mmHg at 25°C
Index of Refraction	1.583
LogP	2.773
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	26
Complexity	642
Defined Atom Stereocenter Count	0
InChi Key	NHFIAAAMCYVRIW-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H21NO5S/c1-11-8-15(21)18(19(22)25-11)14-10-17(26-7-6-20-14)13-5-4-12(23-2)9-16(13)24-3/h4-5,8-9,17,21H,6-7,10H2,1-3H3
Chemical Name	3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-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
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	KF38789 prevents human polymorphonuclear cells from producing superoxide when P-selectin is present. KF38789 administered intravenously dramatically reduces the leukocyte buildup in the mouse peritoneal cavity caused by thioglycollate (TG)[1]. With an IC50 value of 1.97±0.74 μM, KF38789 exhibits a concentration-dependent reduction of U937 cell adhesion to immobilized P-selectin-Ig[1]. In mouse peritonitis, KF38789 selectively inhibits leukocyte recruitment and P-selectin-dependent cell adhesion[1]. Over an 8-hour period, KF38789 (5 μM) considerably lowers (by about 40%) the closure of a 500-μm gap between confluent sheets of Human Corneal Epithelial (HCE)-T cells[2]. KF38789 (5 μM) inhibits the migration of corneal epithelial cells [2].
ln Vivo	Leukocyte accumulation in vivo and P-selectin-mediated binding in vitro can both be inhibited by KF38789[1]. Mechanical allodynia in the face carrageenan-injected mice is considerably reduced by intraperitoneal injection of the P-selectin inhibitor KF38789 (10 mg/kg per day for 12 days)[3].
Animal Protocol	Animal/Disease Models: BALB/c mice[1] Doses: 1 mg/kg Route of Administration: intravenously (iv) administered Experimental Results: Dramatically decreased leukocyte accumulation. Animal/Disease Models: Twenty-four adult male C57BL/6J (B6) mice, about 6-8 weeks of age and weighing approximately 20-30 g[3] Doses: 10 mg/kg, 1 mg/kg, 0.1 mg/kg, 0.01 mg/kg or 0.001 mg/kg Route of Administration: intraperitoneal (ip) injection daily for 12 days Experimental Results: Dramatically decreased mechanical allodynia in the facial carrageenan-injected mice.
References	[1]. Inhibition of P-selectin specific cell adhesion by a low molecular weight, non-carbohydrate compound, KF38789. Inflamm Res. 2001 Nov;50(11):544-51. [2]. Demonstration of P-selectin expression and potential function in human corneal epithelial cells. Exp Eye Res. 2018 Nov;176:196-206. [3]. Global gene expression analysis in the mouse brainstem after hyperalgesia induced by facial carrageenan injection--evidence for a form of neurovascular coupling? Pain. 2009 Mar;142(1-2):133-41.
Additional Infomation	3-[7-(2,4-dimethoxyphenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione is a dimethoxybenzene.

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	2.6635 mL	13.3177 mL	26.6354 mL
	5 mM	0.5327 mL	2.6635 mL	5.3271 mL
	10 mM	0.2664 mL	1.3318 mL	2.6635 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.