DCLK1-IN-1 is a novel and potent chemical probe for the doublecortin like kinase 1 (DCLK1 kinase) domain, may be used to investigate DCLK1 biology and establish its role in cancer, like DCLK1+ pancreatic ductal adenocarcinoma (PDAC).

Physicochemical Properties

Molecular Formula	C26H28F3N7O2
Molecular Weight	527.541435241699
Exact Mass	527.225
CAS #	2222635-15-4
PubChem CID	134457640
Appearance	Light yellow to yellow solid powder
LogP	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Heavy Atom Count	38
Complexity	812
Defined Atom Stereocenter Count	0
SMILES	FC(CN1C(C2C=CC=CC=2N(C)C2=C1C=NC(=N2)NC1C=CC(=CC=1OC)N1CCN(C)CC1)=O)(F)F
InChi Key	OQFCHSFVWSLDAO-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H28F3N7O2/c1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32)
Chemical Name	2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms	DCLK1IN1 DCLK1 IN 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

ln Vitro	For ERK5, ACK, and LRRK2, DCLK1-IN-1 did not exhibit any discernible activity. HCT116 cells exhibit excellent binding of DCLK1-IN-1 (IC50=279 nM) to DCLK1. The DCLK1-IN-1 compound strongly inhibits DCLK1 and weakly inhibits ERK5 in the mitochondria of PATU-8988T cells and live cells [1].
ln Vivo	Inside the mold, DCLK1-IN-1 has favorable pharmacokinetic properties, including an 81% epidermal bioavailability, an area under contour of 5506 h/ng mL, and a half-life of 2.09 hours [1].
References	[1]. Discovery of a selective inhibitor of doublecortin like kinase 1. Nat Chem Biol. 2020 Apr 6.

Solubility Data

Solubility (In Vitro)

DMSO : ~35.71 mg/mL (~67.69 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.94 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 20.8 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: ≥ 2.08 mg/mL (3.94 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	1.8956 mL	9.4780 mL	18.9559 mL
	5 mM	0.3791 mL	1.8956 mL	3.7912 mL
	10 mM	0.1896 mL	0.9478 mL	1.8956 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.