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Background Information of CDK9-IN-30

CDK9-IN-30 (Compound 36) is a highly selective and potent CDK9 kinase inhibitor with an IC50 of 0.094±0.004 μM. CDK9 is a key regulator of transcription elongation in eukaryotic cells and has been considered as a potential drug target for several diseases including cardiac hypertrophy and certain cancers such as a variety of blood cancers as well as solid tumors.

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Mechanism and Indications

Signaling Pathways Cell Cycle/DNA Damage
Target CDK
Research Area Cancer

Clinical Information

Product Name Sponsor & Collaborators Indications Start Date End Date Phase

Chemical Information

M.Wt Formula CAS No. Synonyms
530.17 C28H40ClN5OS Compound 36

Structure Information of CDK9-IN-30

Smiles C1(NC2=NC=C(Cl)C(C3=CSC(NCC4C5C[[email protected]@]6([H])C[[email protected]@H]4C[[email protected]]([H])(C6)C5)=N3)=C2)CCC(NCCOC)CC1 |&1:17,20,22|
InChI InChI=1S/C28H40ClN5OS/c1-35-7-6-30-21-2-4-22(5-3-21)33-27-13-23(25(29)15-31-27)26-16-36-28(34-26)32-14-24-19-9-17-8-18(11-19)12-20(24)10-17/h13,15-22,24,30H,2-12,14H2,1H3,(H,31,33)(H,32,34)/t17-,18+,19-,20?,21?,22?,24?

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CDK9-IN-6 1391855-95-0 C27H37ClN6O2 5
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LEE011 (succinate hydrate) 1374639-79-8 C27H38N8O6X 8
LEE011 (succinate) 1374639-75-4 C27H36N8O5 9
LEE011 (hydrochloride) 1211443-80-9 C23H31ClN8O 8
LEE011 1211441-98-3 C23H30N8O 21
WHI-P180 (hydrochloride) 153437-55-9 C16H16ClN3O3 6
Wogonin 632-85-9 C16H12O5 28
1-NM-PP1 221244-14-0 C20H21N5 17
WHI-P180 211555-08-7 C16H15N3O3 13
THZ1 1604810-83-4 C31H28ClN7O2 18
Senexin A 1366002-50-7 C17H14N4 8
CDK4-IN-1 1256963-02-6 C22H29ClN8 9
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Purvalanol B 212844-54-7 C20H25ClN6O3 22

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Chemical and Physical Properties

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[1].Beilei Wang, et al. Discovery of 4-(((4-(5-chloro-2-(((1s,4s)-4-((2-methoxyethyl)amino)cyclohexyl)amino)pyridin-4-yl)thiazol-2-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile (JSH-150) as a novel highly selective and potent CDK9 kinase inhibitor. Eur J Med Chem. 13 September 2018.
Through a structure-guided rational drug design approach, we have discovered a highly selective inhibitor compound 40 (JSH-150), which exhibited an IC50 of 1 nM against CDK9 kinase in the biochemical assay and achieved around 300–10000-fold selectivity over other CDK kinase family members. In addition, it also displayed high selectivity over other 468 kinases/mutants (KINOMEscan S score(1) = 0.01). Compound 40 displayed potent antiproliferative effects against melanoma, neuroblastoma, hepatoma, colon cancer, lung cancer as well as leukemia cell lines. It could dose-dependently inhibit the phosphorylation of RNA Pol II, suppress the expression of MCL-1 and C-Myc, arrest the cell cycle and induce the apoptosis in the leukemia cells. In the MV4-11 cell-inoculated xenograft mouse model, 10 mg/kg dosage of 40 could almost completely suppress the tumor progression. The high selectivity and good in vivo PK/PD profile suggested that 40 would be a good pharmacological tool to study CDK9-mediated physiology and pathology as well as a potential drug candidate for leukemia and other cancers.

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