CDK9-IN-7 (compound 21e) is a selective, orally bioactive CDK9/cyclin T inhibitor (IC50=11 nM), which is more effective than inhibiting other CDKs (CDK4/cyclinD=148 nM; CDK6/cyclinD=145 nM). CDK9-IN-7 displays anti-cancer activity without apparent toxicity. CDK9-IN-7 causes apoptosis in non-small cell lung cancer (NSCLC) cells, arrests the cell cycle in the G2 phase, and has the property of inhibiting non-small cell lung cancer stem cells.

Physicochemical Properties

Molecular Formula	C29H37N7O2S
Molecular Weight	547.714784383774
Exact Mass	547.272
CAS #	2369981-71-3
PubChem CID	138911336
Appearance	Light yellow to yellow solid powder
LogP	6.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Heavy Atom Count	39
Complexity	838
Defined Atom Stereocenter Count	0
SMILES	S=C=NCCCCCCCC(NC1C=CC(=CC=1)NC1=NC=C2C=C(C(N(C)C)=O)N(C2=N1)C1CCCC1)=O
InChi Key	LLMKBTGLZJIAMY-UHFFFAOYSA-N
InChi Code	InChI=1S/C29H37N7O2S/c1-35(2)28(38)25-18-21-19-31-29(34-27(21)36(25)24-10-7-8-11-24)33-23-15-13-22(14-16-23)32-26(37)12-6-4-3-5-9-17-30-20-39/h13-16,18-19,24H,3-12,17H2,1-2H3,(H,32,37)(H,31,33,34)
Chemical Name	7-cyclopentyl-2-[4-(8-isothiocyanatooctanoylamino)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-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

Targets	CDK9/cyclinT1 11 nM (IC50) CDK4/cyclin D 148 nM (IC50) CDK6/cyclinD 145 nM (IC50)
ln Vitro	With IC50 values less than 0.5 µM, CDK9-IN-7 exhibits remarkable activity against NSCLC cell lines, particularly A549 and H1299. With an IC50 value of 0.837 µM, CDK9-IN-7 also shows good inhibitory potency in the drug-resistant NSCLC cell line H1975[1].
References	[1]. Novel cyclin-dependent kinase 9 (CDK9) inhibitor with suppression of cancer stemness activity against non-small-cell lung cancer. Eur J Med Chem. 2019 Jul 25;181:111535.

Solubility Data

Solubility (In Vitro)

DMSO : 62.5 mg/mL (114.11 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.80 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 (3.80 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	1.8258 mL	9.1289 mL	18.2578 mL
	5 mM	0.3652 mL	1.8258 mL	3.6516 mL
	10 mM	0.1826 mL	0.9129 mL	1.8258 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.