ITH12575 is an analogue of CGP37157 and a selective mNCX blocker. ITH12575 reduces Ca2+ influx via low molar concentrations of CALHM1.

Physicochemical Properties

Molecular Formula	C18H18CLNOS
Molecular Weight	331.858
Exact Mass	331.079
Elemental Analysis	C, 65.15; H, 5.47; Cl, 10.68; N, 4.22; O, 4.82; S, 9.66
CAS #	1802013-08-6
PubChem CID	124201848
Appearance	White to off-white solid powder
Density	1.2±0.1 g/cm3
Boiling Point	484.5±45.0 °C at 760 mmHg
Flash Point	246.8±28.7 °C
Vapour Pressure	0.0±1.2 mmHg at 25°C
Index of Refraction	1.604
LogP	5.76
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	22
Complexity	403
Defined Atom Stereocenter Count	0
InChi Key	RDMUJSJZBYAAEF-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H18ClNOS/c1-11(2)13-5-3-4-6-14(13)18-15-9-12(19)7-8-16(15)20-17(21)10-22-18/h3-9,11,18H,10H2,1-2H3,(H,20,21)
Chemical Name	7-chloro-5-(2-propan-2-ylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
Synonyms	ITH12575; ITH 12575; ITH-12575
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

References

[1]. Benzothiazepine CGP37157 Analogues Exert Cytoprotection in Various in Vitro Models of Neurodegeneration. ACS Chem Neurosci. 2015 Sep 16;6(9):1626-36. [2]. Benzothiazepine CGP37157 and its 2'-isopropyl analogue modulate Ca2+ entry through CALHM1. Neuropharmacology. 2015 Aug;95:503-10.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~150.67 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.53 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	3.0133 mL	15.0666 mL	30.1332 mL
	5 mM	0.6027 mL	3.0133 mL	6.0266 mL
	10 mM	0.3013 mL	1.5067 mL	3.0133 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.