CDK7-IN-2 is a potent CDK7 inhibitor. CDK7 has been implicated in the temporal control of cell cycle and transcriptional activity. CDK7 participates in the transcription initiation process through phosphorylation of the Rbpl subunit of RNA polymerase II (RNAPII). CDK7 may be used for studying cancer diseases, especially aggressive and difficult-to-study cancers (from patent WO2019099298A1, compound 1).

Physicochemical Properties

Molecular Formula	C26H39N7O3
Molecular Weight	497.632965326309
Exact Mass	497.311
CAS #	2326428-19-5
Related CAS #	CDK7-IN-2 hydrochloride hydrate;2326428-24-2;CDK7-IN-4;2326428-25-3
PubChem CID	138608760
Appearance	White to off-white solid powder
LogP	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	36
Complexity	784
Defined Atom Stereocenter Count	1
SMILES	O(C(N1CCC(CC1)NC1=CC(C)=NC2=C(C=NN12)C(C)C)=O)[C@@H]1CN(C(/C=C/CN(C)C)=O)CC1
InChi Key	GRDAHPJRLCTJNA-BXKJMJEDSA-N
InChi Code	InChI=1S/C26H39N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3/b7-6+/t21-/m0/s1
Chemical Name	[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
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: This product requires protection from light (avoid light exposure) during transportation and storage.
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]. Compounds useful for inhibiting cdk7. Patent WO2019099298A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~200.95 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.02 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0095 mL	10.0476 mL	20.0953 mL
	5 mM	0.4019 mL	2.0095 mL	4.0191 mL
	10 mM	0.2010 mL	1.0048 mL	2.0095 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.