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Enitociclib (BAY 1251152)

CAT: 0957-S8730-100mgSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0957-S8730-100mgSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1610358-56-9
Synonyms
(+) -BAY-1251152
Target
CDK
Applications
Cell Cycle
Smiles
COC1=C (C=CC (=C1) F) C2=CC (=NC=C2F) NC3=NC=CC (=C3) CS (=N) (=O) C
Molecular Formula
C19H18F2N4O2S
Additionnal Information
Enitociclib (BAY 1251152) is a potent PTEFb/CDK9 inhibitor with an IC50 value of 3 nM for CDK9 and an at least 50-fold selectivity against other CDKs in enzymatic assays. BAY1251152 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.
Storage Conditions
3 years -20°C powder

Chemical Information

((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone

Enitociclib is a member of the class of aminopyridines that is pyridine substituted by {4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}amino, 4-fluoro-2-methoxyphenyl, and fluoro groups at positions 2, 4, and 5, respectively. It is an inhibitor of cyclin-dependent kinase 9 that exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monomethoxybenzene, a sulfoximide, an aminopyridine, a biaryl and a member of monofluorobenzenes.

CAS Number1610358-56-9
PubChem CID74767009
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)CS(=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)
InChIKey
YZCUMZWULWOUMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone
CAS: 1610358-56-9
CID: 74767009
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 Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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