Enitociclib
Also known as BAY 1251152, VIP 152, PTEF-b/CDK9 Inhibitor VIP152
Key facts
What buyers check first
- CAS number
- 1610408-97-3
- Formula
- C19H18F2N4O2S
- Molar mass
- 404.44 g/mol
- HS code
- 293339
- Category
- Screening compounds
What is Enitociclib?
Plain description, key identifiers and synonyms
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.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyridin-2-amine
- CAS number
- 1610408-97-3
- Molecular formula
- C19H18F2N4O2S
- UNII
- 1255AT22ZJ
- InChIKey
- YZCUMZWULWOUMD-NDEPHWFRSA-N
- 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
- Canonical SMILES
- COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F
- Isomeric SMILES
- COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)C[S@@](=N)(=O)C
Synonyms
- BAY 1251152
- VIP 152
- PTEF-b/CDK9 Inhibitor VIP152
- PTEF-b/CDK9 Inhibitor BAY1251152
- 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-(4-((methylsulfonimidoyl)methyl)pyridin-2-yl)pyridin-2-amine
- 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine
- (S)-((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone
- 2-Pyridinamine, 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-(4-(((S(S))-S-methylsulfonimidoyl)methyl)-2-pyridinyl)-
- (S)-Enitociclib
- 2-Pyridinamine, 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[[[S(S)]-S-methylsulfonimidoyl]methyl]-2-pyridinyl]-
- Enitociclib (USAN/INN)
- (S)-(+)-BAY-1251152
- 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyridin-2-amine
- csc(S)-[(2-{[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl]amino}pyridin-4-yl)methyl](imino)(methyl)-l6-sulfanone
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 404.44 g/molcalc.Computed value |
|---|---|
| Exact mass | 404.1119 Dacalc.Computed value |
| LogP (octanol/water) | 4.35calc.Computed value |
| Topological polar surface area | 87.96 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 6calc.Computed value |
| Heavy atoms | 28calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.16calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
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Enitociclib price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Enitociclib is traded under.
Heterocyclic compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure…
- Germany14.2%
- United States12.8%
- Brazil10.1%
* Partner reported figures, a lower bound.
The HS code shown for Enitociclib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Salt and hydrate forms
Records that share this compound as their parent
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(methylsulfanyl)methyl]pyridin-2-yl}pyridin-2-amine chemical structure, C19H17F2N3OS, CAS 1602486-04-3](/s/BGJTWQZFOXPETG-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![N-(2,5-Difluorophenyl)-2-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide chemical structure, C19H18F2N4O2S, CAS 1251703-79-3](/s/HZPSRUIBAKAFIM-UHFFFAOYSA-N.svg)
![4-{[1-(4,6-Difluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methoxy}pyridine-2-carboxamide chemical structure, C19H18F2N4O2S, CAS 2877641-20-6](/s/DHJACIADWACMLX-UHFFFAOYSA-N.svg)
Frequently asked questions
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Guides for buyers
Practical guides that help when you source, ship or handle Enitociclib
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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