IHR-1 is a cell membrane-impermeable/penetrable Smo antagonist.

Physicochemical Properties

Molecular Formula	C20H12CL4N2O2
Molecular Weight	454.12
Exact Mass	451.965
CAS #	548779-60-8
Related CAS #	548779-60-8;
PubChem CID	2167042
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Boiling Point	488.4±45.0 °C at 760 mmHg
Flash Point	249.2±28.7 °C
Vapour Pressure	0.0±1.2 mmHg at 25°C
Index of Refraction	1.708
LogP	5.01
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	28
Complexity	508
Defined Atom Stereocenter Count	0
InChi Key	VCLHHRGZKNUOAQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H12Cl4N2O2/c21-11-1-7-17(23)15(9-11)19(27)25-13-3-5-14(6-4-13)26-20(28)16-10-12(22)2-8-18(16)24/h1-10H,(H,25,27)(H,26,28)
Chemical Name	2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]phenyl]benzamide
Synonyms	IHR1; IHR 1; IHR-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

References

[1]. The Hedgehog pathway effector smoothened exhibits signaling competency in the absence of ciliary accumulation. Chem Biol. 2014 Dec 18;21(12):1680-9.

Solubility Data

Solubility (In Vitro)

DMSO : ~20.83 mg/mL (~45.87 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.58 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 20.8 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	2.2021 mL	11.0103 mL	22.0206 mL
	5 mM	0.4404 mL	2.2021 mL	4.4041 mL
	10 mM	0.2202 mL	1.1010 mL	2.2021 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.