1607838-14-1

Basic information

• Product Name: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
• Synonyms: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
• CAS NO: 1607838-14-1
• Molecular Formula: C₁₆H₂₁BN₂O₂
• Molecular Weight: 284.16114
• EINECS: -0
• Mol File: 1607838-14-1.mol
• Article Data: 7

Chemical Properties

• Boiling Point: 420.2±38.0 °C(Predicted)
• Appearance: /
• Density: 1.07±0.1 g/cm3(Predicted)
• PKA: 1.65±0.10(Predicted)
• CAS DataBase Reference: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole(CAS DataBase Reference)
• NIST Chemistry Reference: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole(1607838-14-1)
• EPA Substance Registry System: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole(1607838-14-1)

Safety Data

• Hazardous Substances Data: 1607838-14-1(Hazardous Substances Data)

Usage

Molecular structure

1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole has a complex molecular structure that includes a pyrazole ring, a methyl group, a phenyl group, and a boron-containing dioxaborolane functional group.

Aromatic rings

The presence of aromatic rings in the compound contributes to its stability and unique properties.

Boron atoms

The inclusion of boron atoms in the structure imparts distinct characteristics and potential applications in organic and medicinal chemistry.

Dioxaborolane functional group

This functional group is a key component of the compound, influencing its reactivity and behavior in chemical reactions and biological processes.

Potential applications

Due to its unique structure and properties, the compound may have potential applications in the fields of organic and medicinal chemistry.

Synthesis and characterization

The precise synthesis and characterization of the compound are essential for understanding its properties, reactivity, and potential applications.

Upstream product

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Downstream Products

• 1607837-22-8 8-(2-amino-3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one 
• 1607838-05-0 8-(2-(bis(4-methoxybenzyl)amino)-3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decane-1,3-dione 
• 1607837-44-4 8-(2-amino-3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decane-1,3-dione 
• 1607837-17-1 1'-(2-amino-3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)spiro[indoline-3,4'-piperidin]-2-one 
• 1607837-46-6 9-(2-amino-3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one 

Relevant articles and documents

Discovery of a series of 1H-pyrrolo[2,3-b]pyridine compounds as potent TNIK inhibitors

In an in-house screening, 1H-pyrrolo[2,3-b]pyridine scaffold was found to have high inhibition on TNIK. Several series of compounds were designed and synthesized, among which some compounds had potent TNIK inhibition with IC50 values lower than 1 nM. Some compounds showed concentration-dependent characteristics of IL-2 inhibition. These results provided new applications of TNIK inhibitors and new prospects of TNIK as a drug target.

HETEROCYCLYLAMINO-SUBSTITUTED TRIAZOLES AS MODULATORS OF RHO-ASSOCIATED PROTEIN KINASE

This invention relates to novel compounds and pharmaceutical compositions comprising. Compounds of the invention useful as modulators of Rho-associated protein kinase (ROCK), for example ROCK1 and/or ROCK2 inhibitors. Methods of treatment employing the compounds are also contemplated by the present invention. The compounds of the invention are useful in treating ROCK mediated diseases.

Discovery of potent, orally bioavailable, small-molecule inhibitors of WNT signaling from a cell-based pathway screen

WNT signaling is frequently deregulated in malignancy, particularly in colon cancer, and plays a key role in the generation and maintenance of cancer stem cells. We report the discovery and optimization of a 3,4,5-trisubstituted pyridine 9 using a high-throughput cell-based reporter assay of WNT pathway activity. We demonstrate a twisted conformation about the pyridine-piperidine bond of 9 by small-molecule X-ray crystallography. Medicinal chemistry optimization to maintain this twisted conformation, cognisant of physicochemical properties likely to maintain good cell permeability, led to 74 (CCT251545), a potent small-molecule inhibitor of WNT signaling with good oral pharmacokinetics. We demonstrate inhibition of WNT pathway activity in a solid human tumor xenograft model with evidence for tumor growth inhibition following oral dosing. This work provides a successful example of hypothesis-driven medicinal chemistry optimization from a singleton hit against a cell-based pathway assay without knowledge of the biochemical target.