Emzeltrectinib is a potent tyrosine kinase inhibitor (TKI) (antagonist) with anti-tumor effects.

Physicochemical Properties

Molecular Formula	C17H15F3N6O
Molecular Weight	376.335812807083
Exact Mass	376.125
CAS #	2223678-97-3
PubChem CID	134480550
Appearance	Off-white to light yellow solid powder
LogP	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	27
Complexity	571
Defined Atom Stereocenter Count	2
SMILES	C12=C(C(N)=O)C(N)=NN1C=CC(N1C[C@@H](F)C[C@@H]1C1=CC(F)=CC=C1F)=N2
InChi Key	YFTARXQOKASKBW-JOYOIKCWSA-N
InChi Code	InChI=1S/C17H15F3N6O/c18-8-1-2-11(20)10(5-8)12-6-9(19)7-25(12)13-3-4-26-17(23-13)14(16(22)27)15(21)24-26/h1-5,9,12H,6-7H2,(H2,21,24)(H2,22,27)/t9-,12+/m0/s1
Chemical Name	2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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]. Preparation of aminopyrazolopyrimidine compounds useful as neurotrophic factor tyrosine kinase receptor inhibitors: World Intellectual Property Organization, WO2018077246. 2018-05-03. [2]. WHO Drug Information-World Health Organization (WHO).

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (265.72 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.64 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 (6.64 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.64 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	2.6572 mL	13.2859 mL	26.5717 mL
	5 mM	0.5314 mL	2.6572 mL	5.3143 mL
	10 mM	0.2657 mL	1.3286 mL	2.6572 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.