(S) -Enitociclib

Chemical Information
Enitociclib is an inhibitor of cyclin-dependent kinase 9 (CDK9), the catalytic subunit of the RNA polymerase II (RNA Pol II) elongation factor positive transcription elongation factor b (PTEF- b; PTEFb), with potential antineoplastic activity. Upon administration, enitociclib binds to and blocks the phosphorylation and kinase activity of CDK9, thereby preventing PTEFb-mediated activation of RNA Pol II and leading to the inhibition of gene transcription of various anti-apoptotic proteins. This may cause cell cycle arrest and induce apoptosis, which may lead to a reduction in tumor cell proliferation. The protein complex PTEF-b, a heterodimer consisting of CDK9 and a regulatory cyclin subunit of the T family, is over-activated in various tumor cell types; it plays a key role in the regulation of Pol II-mediated transcription of anti-apoptotic proteins. Tumor cells are dependent on anti-apoptotic proteins for their survival.
| CAS Number | 1610408-97-3 |
| PubChem CID | 139593425 |
| IUPAC Name | 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyridin-2-amine |
| Molecular Formula | C19H18F2N4O2S |
| Molecular Weight | 404.4 |
| XLogP | 4.2 |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 619 |
| Property | Value |
|---|---|
| Molecular Weight | 404.4 |
| XLogP3 | 4.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 404.11185333 |
| Monoisotopic Mass | 404.11185333 |
| Topological Polar Surface Area | 96.3 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 619 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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