CDK8-IN-4 is an inhibitor (blocker/antagonist) of CDK8, disclosed in patent WO2014090692A1, example compound 16, with IC50 of 0.2 nM.

Physicochemical Properties

Molecular Formula	C20H18N4O
Molecular Weight	330.383123874664
Exact Mass	330.148
CAS #	1613638-82-6
PubChem CID	75202254
Appearance	White to light yellow solid powder
LogP	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	25
Complexity	415
Defined Atom Stereocenter Count	1
SMILES	OC[C@@H](C1C=CC=CC=1)NC1C=NC=C(C=1)C1C=CC2=C(C=NN2)C=1
InChi Key	VFKCKMKPKIUZOF-FQEVSTJZSA-N
InChi Code	InChI=1S/C20H18N4O/c25-13-20(14-4-2-1-3-5-14)23-18-9-16(10-21-12-18)15-6-7-19-17(8-15)11-22-24-19/h1-12,20,23,25H,13H2,(H,22,24)/t20-/m0/s1
Chemical Name	(2R)-2-[[5-(1H-indazol-5-yl)pyridin-3-yl]amino]-2-phenylethanol
Synonyms	CDK8-IN-II CDK8 IN II CDK8INII
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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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]. Novel bi-ring phenyl-pyridines/pyrazines for the treatment of cancer. WO2014090692A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~302.68 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.57 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 (7.57 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.0268 mL	15.1341 mL	30.2682 mL
	5 mM	0.6054 mL	3.0268 mL	6.0536 mL
	10 mM	0.3027 mL	1.5134 mL	3.0268 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.