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(S) -Enitociclib

CAT: 0931-T70388-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T70388-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1610408-97-3
Target
Apoptosis, DNA/RNA Synthesis, Others, CDK
Related Pathways
Cell Cycle/Checkpoint, Apoptosis, Others, DNA Damage/DNA Repair
Purity
0.9898
Bioactivity
(S) -Enitociclib (VIP152) is a selective CDK9 inhibitor that induces complete regression of MYC+ lymphomas by inhibiting RNA polymerase II-mediated transcription of anti-apoptotic and pro-survival proteins.
Smiles
COC1=C(C2=C(F)C=NC(NC3=CC(C[S@@](C)(=N)=O)=CC=N3)=C2)C=CC(F)=C1
Molecular Formula
C19H18F2N4O2S
Molecular Weight
404.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Enitociclib

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 Number1610408-97-3
PubChem CID139593425
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyridin-2-amine
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.4
XLogP4.2
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity619
SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)C[S@@](=N)(=O)C
InChI
InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)/t28-/m0/s1
InChIKey
YZCUMZWULWOUMD-NDEPHWFRSA-N
Chemical Structure
2D Structure
2D structure of Enitociclib
CAS: 1610408-97-3
CID: 139593425
Formula: C19H18F2N4O2S
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass404.11185333
Monoisotopic Mass404.11185333
Topological Polar Surface Area96.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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