Chroman 1 is a highly efficient and selective ROCK inhibitor (antagonist) with stronger effect on ROCK2 (IC50=1 pM) than ROCK1 (IC50=52 pM). Chroman 1 also inhibits MRCK with IC50 of 150 nM.

Physicochemical Properties

Molecular Formula	C24H28N4O4
Molecular Weight	436.512
Exact Mass	436.211
CAS #	1273579-40-0
Related CAS #	Chroman 1 dihydrochloride
PubChem CID	66577033
Appearance	White to pink solid powder
LogP	3.865
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	32
Complexity	607
Defined Atom Stereocenter Count	1
SMILES	CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)[C@H]3CC4=C(C=CC(=C4)OC)OC3
InChi Key	O=C([C@@H]1COC2=C(C=C(OC)C=C2)C1)NC3=CC=C(C4=CNN=C4)C=C3OCCN(C)C
InChi Code	InChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
Chemical Name	(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
Synonyms	Chroman 1 Chroman-1 Chroman1.
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	Human pluripotent stem cells' fluorescence is decreased and caspase-3/7 activation is inhibited by chroman 1 (50 nM, 24 hours) [1].
Cell Assay	Apoptosis analysis [1] Cell Types: hESCs (human pluripotent stem cells) (WA09) Tested Concentrations: 50 nM Incubation Duration: 0-12 hrs (hours) or 24 hrs (hours) Experimental Results: diminished number of apoptotic cells and diminished caspase-3/7 activation. Western Blot Analysis[1] Cell Types: hESC (human pluripotent stem cells) (WA09) Tested Concentrations: 50 nM Incubation Duration: 24 hrs (hours) Experimental Results: Partial inhibition of caspase-3 activation.
References	[1]. A Versatile Polypharmacology Platform Promotes Cytoprotection and Viability of Human Pluripotent and Differentiated Cells. bioRxiv 815761. [2]. Asymmetric synthesis of potent chroman-based Rho kinase (ROCK-II) inhibitors. Med.Chem.Commun., 2011, 2, 73-75.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 50 mg/mL (~114.55 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 3.25 mg/mL (7.45 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 32.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 2: 2.5 mg/mL (5.73 mM) in 5% DMSO + 40% PEG300 + 5% Tween80 + 50% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.2909 mL	11.4545 mL	22.9090 mL
	5 mM	0.4582 mL	2.2909 mL	4.5818 mL
	10 mM	0.2291 mL	1.1454 mL	2.2909 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.